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!BIOSYM forcefield 1
#version compass_published.frc 1.1 30-Jun-09
#version compass_published.frc 1.0 01-Jun-09
#define compass
!Ver Ref Function Label
!---- --- --------------------------------- ------
1.0 1 atom_types compass
1.0 1 equivalence compass
1.0 1 quartic_bond compass
1.0 1 quartic_angle compass
1.0 1 bond-bond compass
1.0 1 bond-bond_1_3 compass
1.0 1 bond-angle compass
1.0 1 torsion_3 compass
1.0 1 end_bond-torsion_3 compass
1.0 1 middle_bond-torsion_3 compass
1.0 1 angle-torsion_3 compass
1.0 1 wilson_out_of_plane compass
1.0 1 angle-angle compass
1.0 1 angle-angle-torsion_1 compass
1.0 1 nonbond(9-6) compass
1.0 1 bond_increments compass
1.0 1 templates compass
#atom_types compass
> Atom type definitions for any variant of compass
> Masses from CRC 1973/74 pages B-250.
!Ver Ref Type Mass Element Comment
!---- --- ---- ---------- ------- -----------------------------------------
1.0 5 ar 39.94400 Ar argon
1.0 1 c3a 12.01115 C aromatic carbon
1.0 5 c1o 12.01115 C carbon in CO
1.0 5 c2= 12.01115 C carbon in CO2 and CS2
1.0 7 c3' 12.01115 C carbonyl carbon [one polar substituent]
1.0 1 c4 12.01115 C generic sp3 carbon
1.0 8 c41o 12.01115 C carbon, sp3, in methanol
1.0 8 c43o 12.01115 C carbon, sp3 in secondary alcohols
1.0 1 c43 12.01115 C sp3 carbon with three heavy atoms attached
1.0 1 c44 12.01115 C sp3 carbon with four heavy atoms attached
1.0 3 c4o 12.01115 C alpha carbon
1.0 9 c4z 12.01115 C carbon, sp3, bonded to -N3
1.0 1 h1 1.00797 H nonpolar hydrogen
1.0 5 h1h 1.00797 H hydrogen in H2
1.0 3 h1o 1.00797 H strongly polar hydrogen, bonded to O,F
1.0 5 he 4.00300 He helium
1.0 5 kr 83.80000 Kr krypton
1.0 5 n1n 14.00670 N nitrogen in N2
1.0 5 n1o 14.00670 N nitrogen in NO
1.0 5 n1z 14.00670 N nitrogen, terminal atom in -N3
1.0 4 n2= 14.00670 N nitrogen
1.0 5 n2o 14.00670 N nitrogen in NO2
1.0 9 n2t 14.00670 N nitrogen, central atom in -N3
1.0 9 n2z 14.00670 N nitrogen, first atom in -N3
1.0 7 n3m 14.00670 N sp3 nitrogen in amides without hydrogen
1.0 6 n3o 14.00670 N nitrogen in nitro group
1.0 5 ne 20.18300 Ne neon
1.0 5 o1= 15.99940 O oxygen in NO2 and SO2 [and carbonyl]
1.0 5 o1=* 15.99940 O oxygen in CO2
1.0 6 o12 15.99940 O oxygen in nitro group (-NO2)
1.0 5 o1c 15.99940 O oxygen in CO
1.0 5 o1n 15.99940 O oxygen in NO
1.0 5 o1o 15.99940 O oxygen in O2
1.0 2 o2 15.99940 O generic oxygen with two bonds attached
1.0 3 o2e 15.99940 O ether oxygen
1.0 3 o2h 15.99940 O hydroxyl oxygen
1.0 6 o2n 15.99940 O oxygen in nitrates
1.0 7 o2s 15.99940 O ester oxygen
1.0 2 o2z 15.99940 O oxygen, in siloxanes and zeolites
1.0 4 p4= 30.97380 P phosphorous
1.0 5 s1= 32.06400 S sulfur in CS2
1.0 5 s2= 32.06400 S sulfur in SO2
1.0 2 si4 28.08600 Si generic silicon with four bonds attached
1.0 2 si4c 28.08600 Si a subset of si4, non-hydrogen atom attached [siloxanes]
1.0 5 xe 131.30000 Xe xenon
#equivalence compass
! Equivalences
! -----------------------------------------
!Ver Ref Type NonB Bond Angle Torsion OOP
!---- --- ---- ---- ---- ----- ------- ----
1.0 5 ar ar ar ar ar ar
1.0 5 c1o c1o c1o c1o c1o c1o
1.0 5 c2= c2= c2= c2= c2= c2=
1.0 1 c3a c3a c3a c3a c3a c3a
1.0 7 c3' c3' c3' c3' c3' c3'
1.0 1 c4 c4 c4 c4 c4 c4
1.0 8 c41o c41o c4 c4 c4 c4
1.0 8 c43o c43o c4 c4 c4 c4
1.0 1 c43 c43 c4 c4 c4 c4
1.0 1 c44 c44 c4 c4 c4 c4
1.0 3 c4o c4o c4 c4 c4 c4
1.0 9 c4z c4z c4 c4 c4 c4
1.0 1 h1 h1 h1 h1 h1 h1
1.0 5 h1h h1h h1h h1 h1 h1
1.0 3 h1o h1o h1 h1 h1 h1
1.0 5 he he he he he he
1.0 5 kr kr kr kr kr kr
1.0 5 n1n n1n n1n n1n n1n n1n
1.0 5 n1o n1o n1o n1o n1o n1o
1.0 9 n1z n1z n1t n1t n1t n1t
1.0 4 n2= n2= n2= n2= n2= n2=
1.0 5 n2o n2o n2o n2o n2o n2o
1.0 9 n2t n2t n2t n2t n2t n2t
1.0 9 n2z n2z n2z n2z n2z n2z
1.0 7 n3m n3m n3m n3m n3m n3m
1.0 6 n3o n3o n3o n3o n3o n3o
1.0 5 ne ne ne ne ne ne
1.0 5 o1= o1= o1= o1= o1= o1=
1.0 5 o1=* o1=* o1= o1= o1= o1=
1.0 6 o12 o12 o1= o1= o1= o1=
1.0 5 o1c o1c o1c o1c o1c o1c
1.0 5 o1n o1n o1n o1n o1n o1n
1.0 5 o1o o1o o1o o1o o1o o1o
1.0 2 o2 o2 o2 o2 o2 o2
1.0 3 o2h o2h o2h o2 o2 o2
1.0 3 o2e o2e o2e o2 o2 o2
1.0 6 o2n o2n o2n o2n o2 o2
1.0 7 o2s o2s o2e o2 o2 o2
1.0 2 o2z o2z o2z o2z o2z o2z
1.0 4 p4= p4= p4= p4= p4= p4=
1.0 5 s1= s1= s1= s1= s1= s1=
1.0 5 s2= s2= s2= s2= s2= s2=
1.0 2 si4 si4 si4 si4 si4 si4
1.0 2 si4c si4c si4 si4 si4 si4
1.0 5 xe xe xe xe xe xe
#quartic_bond compass
> E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4
!Ver Ref I J R0 K2 K3 K4
!---- --- ---- ---- ------- -------- --------- --------
1.0 1 c3a c3a 1.4170 470.8361 -627.6179 1327.6345
1.0 1 c3a c4 1.5010 321.9021 -521.8208 572.1628
1.0 1 c3a h1 1.0982 372.8251 -803.4526 894.3173
1.0 1 c4 c4 1.5300 299.6700 -501.7700 679.8100
1.0 1 c4 h1 1.1010 345.0000 -691.8900 844.6000
1.0 2 o2z si4 1.6400 350.1232 -517.3424 673.7067
1.0 3 c3a o2 1.3768 428.8798 -738.2350 1114.9655
1.0 3 c3a o2e 1.3768 428.8798 -738.2351 1114.9655
1.0 3 c3a o2h 1.3768 428.8798 -738.2351 1114.9655
1.0 3 c4 o2e 1.4200 400.3954 -835.1951 1313.0142
1.0 3 c4 o2h 1.4200 400.3954 -835.1951 1313.0142
1.0 3 h1 o2h 0.9494 540.3633 -1311.8663 2132.4446
1.0 4 c3a n2= 1.4000 350.0000 0.0000 0.0000
1.0 4 c3a p4= 1.7890 197.7020 -332.2510 325.7160
1.0 4 c4 n2= 1.4740 337.0600 -147.3700 213.6330
1.0 4 c4 p4= 1.8000 218.1400 -329.5110 290.3490
1.0 4 cl1p p4= 2.0000 158.7770 -239.1290 210.0840
1.0 4 f1p p4= 1.5650 340.0000 -882.3840 1197.9190
1.0 4 h1 n2= 1.0310 540.1120 -1500.2952 2431.0080
1.0 4 h1 p4= 1.4300 285.2040 -575.6850 677.8460
1.0 4 n2= p4= 1.5980 393.0060 -751.4050 767.4310
1.0 4 n3 p4= 1.6780 329.0000 -713.7950 902.9190
1.0 4 o2 p4= 1.6000 333.0980 -726.6230 924.6200
1.0 5 h1h h1h 0.7412 414.2185 -805.6549 914.1296
1.0 5 n1n n1n 1.0977 1651.3730 -4069.3178 5984.9629
1.0 5 o1o o1o 1.2074 846.7150 -2247.1760 3478.9900
1.0 5 c1o o1c 1.1283 1368.7676 -3157.0007 4247.5298
1.0 5 n1o o1n 1.1506 1147.8362 -3167.7349 5099.5811
1.0 5 o1= s2= 1.4308 730.8387 -1531.7910 1859.7753
1.0 5 c2= o1= 1.1600 1161.3421 -2564.5706 3932.8735
1.0 5 n2o o1= 1.1930 620.0000 -1808.6018 3077.5918
1.0 5 c2= s1= 1.5540 559.0065 -1348.6633 1248.8604
1.0 6 c3a n3o 1.4300 313.8329 -568.6087 600.9597
1.0 6 c4 n3o 1.4740 301.6051 -535.7028 555.0420
1.0 6 c4 o2n 1.4350 400.3954 -835.1951 1313.0142
1.0 6 h1 n3o 1.0400 439.9346 -943.7307 1180.9318
1.0 6 n3o o1= 1.2100 765.0664 -2070.2830 2793.3218
1.0 6 n3o o2n 1.4020 300.0000 -1000.0000 2000.0000
1.0 7 c3' o2e 1.3750 368.7309 -832.4784 1274.0231
1.0 7 c3' c4 1.5140 312.3719 -465.8290 473.8300
1.0 7 c3' o1= 1.2160 823.7948 -1878.7939 2303.5310
1.0 7 c3' c3a 1.4890 339.3574 -655.7236 670.2362
1.0 7 c3' n3m 1.3850 359.1591 -558.4730 1146.3810
1.0 7 c3a n3m 1.3950 344.0452 -652.1208 1022.2242
1.0 9 n1t n1t 1.1354 1337.7450 -2675.4900 3121.4049
1.0 9 n2z n2t 1.2343 720.3345 -1542.6689 1799.7804
1.0 9 n2t n1t 1.1354 1198.7450 -2675.4900 3121.4049
1.0 9 n2z c4 1.4814 324.4578 -648.9156 757.0681
1.0 9 n2z h1 1.0221 440.1623 -960.3246 1120.3787
1.0 10 c3a si4 1.8634 233.2433 -276.8692 161.6659
1.0 10 c4 si4 1.8995 189.6536 -279.4210 307.5135
1.0 10 h1 si4 1.4783 202.7798 -305.3603 280.2685
1.0 10 si4 si4 2.3384 114.2164 -140.4212 80.7084
1.0 10 c4 n3m 1.4000 350.0000 0.0000 0.0000
#quartic_angle compass
> Delta = Theta - Theta0
> E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4
!Ver Ref I J K Theta0 K2 K3 K4
!---- --- ---- ---- ---- -------- ------- -------- --------
1.0 1 c3a c3a c3a 118.9000 61.0226 -34.9931 0.0000
1.0 1 c3a c3a c4 120.0500 44.7148 -22.7352 0.0000
1.0 1 c3a c3a h1 117.9400 35.1558 -12.4682 0.0000
1.0 1 c3a c4 c3a 111.0000 44.3234 -9.4454 0.0000
1.0 1 c3a c4 c4 108.4000 43.9594 -8.3924 -9.3379
1.0 1 c3a c4 h1 111.0000 44.3234 -9.4454 0.0000
1.0 1 c4 c4 c4 112.6700 39.5160 -7.4430 -9.5583
1.0 1 c4 c4 h1 110.7700 41.4530 -10.6040 5.1290
1.0 1 h1 c4 h1 107.6600 39.6410 -12.9210 -2.4318
1.0 2 h1 o2z si4 122.8000 23.7764 -19.8152 9.6331
1.0 2 si4 o2z si4 159.0000 8.5000 -13.4188 -4.1785
1.0 2 c3a si4 o2z 114.9060 23.0218 -31.3993 24.9814
1.0 2 c4 si4 o2z 114.9060 23.0218 -31.3993 24.9814
1.0 2 h1 si4 o2z 107.4000 57.6643 -10.6506 4.6274
1.0 2 o2z si4 o2z 110.7000 70.3069 -6.9375 0.0000
1.0 3 c3a c3a o2 123.4200 73.6781 -21.6787 0.0000
1.0 3 c4 c4 o2 111.2700 54.5381 -8.3642 -13.0838
1.0 3 h1 c4 o2 108.7280 58.5446 -10.8088 -12.4006
1.0 3 c3a o2 c4 102.9695 38.9739 -6.2595 -8.1710
1.0 3 c3a o2 h1 108.1900 53.1250 -8.5016 0.0000
1.0 3 c4 o2 c4 104.5000 35.7454 -10.0067 -6.2729
1.0 3 c4 o2 h1 105.8000 52.7061 -12.1090 -9.8681
1.0 4 c3a c3a n2= 120.0000 60.0000 0.0000 0.0000
1.0 4 c3a c3a p4= 120.0010 47.8410 -15.2290 -10.9070
1.0 4 c4 c4 n2= 117.3170 55.2420 0.0000 0.0000
1.0 4 h1 c4 n2= 107.4990 62.7310 0.0000 0.0000
1.0 4 h1 c4 p4= 110.8860 33.8300 -7.0430 -7.2460
1.0 4 c4 n2= h1 117.2000 37.2620 0.0000 0.0000
1.0 4 h1 n2= h1 110.9100 31.0910 0.0000 0.0000
1.0 4 h1 n2= p4= 120.0000 26.0680 -8.2980 -5.9430
1.0 4 p4= n2= p4= 135.0000 23.8680 -8.7360 0.0000
1.0 4 c4 n3 p4= 120.0830 25.0010 -6.1170 -5.4570
1.0 4 h1 n3 p4= 120.0830 25.0010 -6.1170 -5.4570
1.0 4 c4 o2 p4= 118.2830 35.0010 -10.3600 -7.8700
1.0 4 h1 o2 p4= 117.0000 26.0310 -5.8280 -5.6200
1.0 4 c3a p4= c3a 110.2310 56.1850 -17.3160 -12.7280
1.0 4 c3a p4= h1 108.2310 36.1850 -6.4880 -7.6460
1.0 4 c3a p4= n2= 109.6000 63.0620 -19.7400 -14.3290
1.0 4 c3a p4= n3 108.1650 70.9770 -11.5480 -15.1090
1.0 4 c3a p4= o2 107.3650 71.9770 -10.9430 -15.2900
1.0 4 c4 p4= c4 102.5000 48.2320 -5.7980 -9.9660
1.0 4 c4 p4= h1 102.9000 52.0710 -6.4680 -10.7730
1.0 4 c4 p4= n2= 119.3000 47.3660 -14.6410 -10.7360
1.0 4 h1 p4= h1 101.4080 39.6950 -5.1340 -8.2270
1.0 4 h1 p4= n2= 110.0330 45.9780 -14.0520 -10.3990
1.0 4 h1 p4= n3 103.9780 68.2570 -9.2210 -14.1740
1.0 4 h1 p4= o2 103.9780 73.2570 -9.8970 -15.2120
1.0 4 n2= p4= n2= 125.0000 90.5230 -20.8010 -19.6020
1.0 4 n2= p4= n3 123.2150 89.9230 -32.6120 -21.0960
1.0 4 n2= p4= o2 112.2150 99.9230 -32.0930 -22.8210
1.0 4 n3 p4= n3 107.1000 85.7690 -5.7790 -17.4890
1.0 4 n3 p4= o2 108.3000 86.7690 -5.1750 -17.6710
1.0 4 o2 p4= o2 107.5000 86.7690 -4.5700 -17.8520
1.0 5 o1= c2= o1= 180.0000 57.1000 0.0000 0.0000
1.0 5 s1= c2= s1= 180.0000 48.0000 0.0000 0.0000
1.0 5 o1= n2o o1= 134.1000 150.0000 -82.1013 -40.0005
1.0 5 o1= s2= o1= 119.3000 115.2627 -35.6278 -26.1261
1.0 6 c3a c3a n3o 118.8000 29.2436 -8.8495 -6.6020
1.0 6 h1 c4 n3o 107.0000 54.9318 -9.1333 -11.5434
1.0 6 h1 c4 o2n 108.7280 58.5446 -10.8088 -12.4006
1.0 6 c3a n3o o1= 117.7000 63.9404 -18.4524 -14.3129
1.0 6 c4 n3o o1= 117.5000 64.5228 -18.4582 -14.4215
1.0 6 h1 n3o o1= 115.7000 53.8034 -14.1991 -11.8708
1.0 6 o1= n3o o1= 128.0000 95.1035 -47.4240 -27.9164
1.0 6 c4 o2n n3o 108.5000 55.7454 -10.0067 -6.2729
1.0 6 c4 c4 o2n 105.0000 54.5381 -8.3642 -13.0838
1.0 6 o2n n3o o1= 112.8000 85.5228 -18.4582 -14.4215
1.0 7 c3' o2 c4 109.0000 38.9739 -6.2595 -8.1710
1.0 7 c3' c4 h1 107.8594 38.0833 -17.5074 0.0000
1.0 7 c3' n3m c3' 121.9556 76.3105 -26.3166 -17.6944
1.0 7 c3a c3a c3' 116.0640 71.2598 -15.8273 2.0506
1.0 7 c3a c3' n3m 108.4400 84.8377 -19.9640 2.7405
1.0 7 c3a c3' o1= 125.5320 72.3167 -16.0650 2.0818
1.0 7 c3a c3a n3m 120.7640 73.2738 -27.4033 13.3920
1.0 7 c3a n3m c3' 120.0700 47.1131 -32.5592 13.1257
1.0 7 o1= c3' o2 118.9855 98.6813 -22.2485 10.3673
1.0 7 o1= c3' c4 119.3000 65.1016 -17.9766 0.0000
1.0 7 o2 c3' c4 100.3182 88.8631 -3.8323 -7.9802
1.0 7 n3m c3' o1= 121.5420 92.5720 -34.4800 -11.1871
1.0 9 n2z n2t n1t 171.6211 47.7899 0.0000 0.0000
1.0 9 n2t n2z h1 110.0345 55.7635 0.6618 0.0022
1.0 9 n2t n2z c4 113.5017 82.6294 0.9845 0.0033
1.0 9 n2z c4 h1 107.9744 52.7803 0.6615 0.0023
1.0 9 n2z c4 c4 110.9900 77.9387 0.9499 0.0033
1.0 10 c3a c3a si4 120.0000 30.4689 -23.5439 0.0000
1.0 10 c4 c4 si4 112.6700 39.5160 -7.4430 0.0000
1.0 10 h1 c4 si4 112.0355 28.7721 -13.9523 0.0000
1.0 10 c3a si4 h1 109.5932 41.9497 -42.3639 48.1442
1.0 10 c4 si4 c4 113.1855 36.2069 -20.3939 20.0172
1.0 10 c4 si4 h1 112.0977 36.4832 -12.8094 0.0000
1.0 10 h1 si4 h1 108.6051 32.5415 -8.3164 0.0000
1.0 10 c4 si4 si4 113.0000 19.4692 -34.3471 0.0000
1.0 10 h1 si4 si4 112.0893 22.5062 -11.5926 0.0000
1.0 10 si4 si4 si4 114.2676 24.9501 -19.5949 0.0000
#bond-bond compass
> E = K(b,b') * (R - R0) * (R' - R0')
!Ver Ref I J K K(b,b')
!---- --- ---- ---- ---- -------
1.0 1 c3a c3a c3a 68.2856
1.0 1 c3a c3a c4 12.0676
1.0 1 c3a c3a h1 1.0795
1.0 1 c3a c4 h1 2.9168
1.0 1 c4 c4 h1 3.3872
1.0 1 h1 c4 h1 5.3316
1.1 2 h1 c4 si4 6.3820
1.0 2 h1 o2z si4 6.3820
1.0 2 si4 o2z si4 41.1143
1.0 2 c4 si4 o2z 5.4896
1.0 2 h1 si4 o2z 11.6183
1.0 2 o2z si4 o2z 41.1143
1.0 3 c3a c3a o2 48.4754
1.0 3 h1 c3a o2 4.5800
1.0 3 c4 c4 o2 11.4318
1.0 3 h1 c4 o2 23.1979
1.0 3 o2 c4 o2 8.2983
1.0 3 c3a o2 h1 20.6577
1.0 3 c4 o2 c4 -7.1131
1.0 3 c4 o2 h1 -9.6879
1.0 4 c4 c4 n2= 22.7100
1.0 4 h1 c4 n2= 5.6640
1.0 4 h1 c4 p4= 1.0500
1.0 4 c4 n2= h1 12.5630
1.0 4 h1 n2= h1 1.4570
1.0 4 h1 n2= p4= -18.2870
1.0 4 p4= n2= p4= 20.0000
1.0 4 c4 p4= c4 6.2460
1.0 4 c4 p4= h1 3.8820
1.0 4 c4 p4= n2= 1.0720
1.0 4 h1 p4= h1 20.0000
1.0 4 h1 p4= n2= 12.5700
1.0 4 n2= p4= n2= 20.0000
1.0 5 o1= c2= o1= 275.4350
1.0 5 s1= c2= s1= 100.7369
1.0 5 o1= n2o o1= 20.0000
1.0 5 o1= s2= o1= 20.0000
1.0 6 c3a c3a n3o 21.0495
1.0 6 c4 c4 o2n 11.4318
1.0 6 h1 c4 n3o 3.3770
1.0 6 h1 c4 o2n 23.1979
1.0 6 c3a n3o o1= 93.7948
1.0 6 o2n n3o o1= 80.0000
1.0 6 c4 n3o o1= 48.1403
1.0 6 h1 n3o o1= 14.8226
1.0 6 o1= n3o o1= 265.7106
1.0 7 c3' o2 c3a 69.5999
1.0 7 c3' c4 h1 2.2522
1.0 7 c3' n3m c3' 25.9530
1.0 7 c3a c4 o2 0.0000
1.0 7 c3a o2 c3a 0.0000
1.0 7 c3' c3a c3a 37.8749
1.0 7 c3a c3' n3m 0.0000
1.0 7 c3a c3' o1= 116.9445
1.0 7 c3a c3a n3m 37.8749
1.0 7 c3a n3m c3' 0.0000
1.0 7 o1= c3' o2 210.1813
1.0 7 c4 c3' o1= 77.5201
1.0 7 c4 c3' o2 19.1069
1.0 7 n3m c3' o1= 138.4954
1.0 9 h1 n2z n2t 14.9026
1.0 9 n2z n2t n1t 204.9909
1.0 9 n2t n2z c4 84.2075
1.0 9 n2z c4 h1 18.4621
1.0 9 n2z c4 c4 36.9309
1.0 10 h1 c4 si4 1.6561
1.0 10 c3a c3a si4 21.3938
1.0 10 c3a si4 h1 3.9264
1.0 10 c4 si4 c4 3.7419
1.0 10 c4 si4 h1 3.9340
1.0 10 c4 si4 si4 2.3030
1.0 10 h1 si4 h1 4.6408
1.0 10 h1 si4 si4 3.5172
1.0 10 si4 si4 si4 6.0704
#bond-bond_1_3 compass
> E = K(b,b') * (R - R0) * (R' - R0')
!Ver Ref I J K L K(b,b')
!--- --- ----- ----- ----- ----- --------
1.0 1 c3a c3a c3a c3a 53.0000
1.0 1 c3a c3a c3a c4 2.5085
1.0 1 c3a c3a c3a h1 -6.2741
1.0 1 c4 c3a c3a h1 0.8743
1.0 1 h1 c3a c3a h1 -1.7077
1.0 1 c3a c3a c4 h1 -3.4826
1.0 3 c3a c3a c3a o2 -2.2436
1.0 3 h1 c3a c3a o2 -2.0517
1.0 3 c3a c3a o2 h1 1.1590
#bond-angle compass
> E = K * (R - R0) * (Theta - Theta0)
!Ver Ref I J K K(b,theta) K(b',theta)
!---- --- ---- ---- ---- ---------- -----------
1.0 1 c3a c3a c3a 28.8708
1.0 1 c3a c3a c4 31.0771 47.0579
1.0 1 c3a c3a h1 20.0033 24.2183
1.0 1 c3a c4 h1 26.4608 11.7717
1.0 1 c4 c4 c4 8.0160
1.0 1 c4 c4 h1 20.7540 11.4210
1.0 1 h1 c4 h1 18.1030
1.0 2 h1 o2z si4 18.0902 31.0726
1.0 2 si4 o2z si4 28.6686
1.0 2 c4 si4 o2z 6.4278 20.5669
1.0 2 h1 si4 o2z 6.4278 20.5669
1.0 2 o2z si4 o2z 23.4380
1.0 3 c3a c3a o2 58.4790 107.6806
1.0 3 c4 c4 o2 2.6868 20.4033
1.0 3 h1 c4 o2 4.6189 55.3270
1.0 3 c3a o2 h1 53.8614 23.9224
1.0 3 c4 o2 c4 -2.8112
1.0 3 c4 o2 h1 28.5800 18.9277
1.0 4 c4 c4 n2= 19.2440 59.4220
1.0 4 h1 c4 n2= 6.4070 46.3730
1.0 4 h1 c4 p4= 19.8120 16.9400
1.0 4 c4 n2= h1 18.4860 7.8370
1.0 4 h1 n2= h1 8.4900
1.0 4 h1 n2= p4= 40.0630 90.7910
1.0 4 c4 p4= c4 12.8050
1.0 4 c4 p4= h1 11.1260 -19.4700
1.0 4 c4 p4= n2= -7.1280 26.3530
1.0 4 h1 p4= n2= -24.3830 72.9250
1.0 5 o1= n2o o1= -50.0000
1.0 5 o1= s2= o1= 45.0585
1.0 6 c3a c3a n3o 30.5211 59.8025
1.0 6 c4 c4 o2n 2.6868 20.4033
1.0 6 h1 c4 n3o 12.2491 30.5314
1.0 6 h1 c4 o2n 4.6189 55.3270
1.0 6 c3a n3o o1= 40.3757 92.1955
1.0 6 c4 n3o o1= 27.2141 93.9927
1.0 6 h1 n3o o1= -8.6275 58.6036
1.0 6 o1= n3o o1= 95.6936
1.0 7 c3' o2 c4 21.5366 -16.6748
1.0 7 c3' c4 h1 15.5988 14.6287
1.0 7 c3' n3m c3' 20.0533
1.0 7 c3' c3a c3a 23.6977 45.8865
1.0 7 c3a c3a n3m 35.8865 53.6977
1.0 7 c3a c3' o1= 72.8758 76.1093
1.0 7 o1= c3' o2 79.4497 57.0987
1.0 7 c4 c3' o1= 31.8455 46.6613
1.0 7 c4 c3' o2 1.3435 4.6978
1.0 7 n3m c3' o1= 62.7124 52.4045
1.0 9 h1 n2z n2t 37.4419 141.1218
1.0 9 n2z n2t n1t 25.5611 1.2222
1.0 9 n2t n2z c4 195.9722 88.2679
1.0 9 n2z c4 h1 61.9652 3.3182
1.0 9 n2z c4 c4 67.8888 34.8803
1.0 10 c3a c3a si4 14.5831 23.7679
1.0 10 h1 c4 si4 16.6908 18.2764
1.0 10 c3a si4 h1 22.5947 8.7811
1.0 10 c4 si4 c4 18.5805
1.0 10 c4 si4 h1 13.3961 7.4104
1.0 10 c4 si4 si4 16.9455 11.4377
1.0 10 h1 si4 h1 9.3467
1.0 10 h1 si4 si4 5.6630 2.0706
1.0 10 si4 si4 si4 8.9899
#torsion_3 compass
> E = SUM(n=1,3) { V(n) * [ 1 - cos(n*Phi - Phi0(n)) ] }
!Ver Ref I J K L V1 Phi0 V2 Phi0 V3 Phi0
!---- --- ---- ---- ---- ---- ------- ------ ------- ------ ------- ------
1.0 1 c3a c3a c3a c3a 8.3667 0.0 1.2000 0.0 0.0000 0.0
1.0 1 c3a c3a c3a c4 0.0000 0.0 4.4072 0.0 0.0000 0.0
1.0 1 c3a c3a c3a h1 0.0000 0.0 3.9661 0.0 0.0000 0.0
1.0 1 c4 c3a c3a h1 0.0000 0.0 1.5590 0.0 0.0000 0.0
1.0 1 h1 c3a c3a h1 0.0000 0.0 2.3500 0.0 0.0000 0.0
1.0 1 c3a c3a c4 c3a -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
1.0 1 c3a c3a c4 c4 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
1.0 1 c3a c3a c4 h1 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
1.0 1 c3a c4 c4 h1 -0.0228 0.0 0.0280 0.0 -0.1863 0.0
1.0 1 c4 c4 c4 c4 0.0000 0.0 0.0514 0.0 -0.1430 0.0
1.0 1 c4 c4 c4 h1 0.0000 0.0 0.0316 0.0 -0.1681 0.0
1.0 1 h1 c4 c4 h1 -0.1432 0.0 0.0617 0.0 -0.1530 0.0
1.0 1 * c3a c3a * 0.0000 0.0 4.5000 0.0 0.0000 0.0
1.0 1 * c4 c4 * 0.0000 0.0 0.0000 0.0 -0.1530 0.0
1.0 2 h1 o2z si4 c4 0.0000 0.0 0.0000 0.0 -0.0500 0.0
1.0 2 h1 o2z si4 h1 0.0000 0.0 0.0000 0.0 -0.0500 0.0
1.0 2 h1 o2z si4 o2z 0.0000 0.0 0.0000 0.0 -0.0500 0.0
1.0 2 si4 o2z si4 c4 0.0000 0.0 0.0000 0.0 -0.0100 0.0
1.0 2 si4 o2z si4 h1 0.0000 0.0 0.0000 0.0 -0.0100 0.0
1.0 2 si4 o2z si4 o2z -0.2250 0.0 0.0000 0.0 -0.0100 0.0
1.0 2 * o2z si4 * 0.0000 0.0 0.0000 0.0 -0.0100 0.0
1.0 3 c3a c3a c3a o2 0.0000 0.0 4.8498 0.0 0.0000 0.0
1.0 3 h1 c3a c3a o2 0.0000 0.0 1.7234 0.0 0.0000 0.0
1.0 3 c3a c3a o2 c4 0.0000 0.0 1.5000 0.0 0.0000 0.0
1.0 3 c3a c3a o2 h1 -0.6900 0.0 0.5097 0.0 0.0095 0.0
1.0 3 c4 c4 c4 o2 0.7137 0.0 0.2660 0.0 -0.2545 0.0
1.0 3 h1 c4 c4 o2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0
1.0 3 o2 c4 c4 o2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0
1.0 3 c4 c4 o2 c4 -0.4000 0.0 -0.4028 0.0 -0.2450 0.0
1.0 3 c4 c4 o2 h1 -0.6732 0.0 -0.4778 0.0 -0.1670 0.0
1.0 3 h1 c4 o2 c3a 0.9513 0.0 0.1155 0.0 0.0720 0.0
1.0 3 h1 c4 o2 c4 0.5302 0.0 0.0000 0.0 -0.3966 0.0
1.0 3 h1 c4 o2 h1 0.1863 0.0 -0.4338 0.0 -0.2121 0.0
1.0 4 c3a c3a c3a p4= 0.0000 0.0 5.4770 0.0 0.0000 0.0
1.0 4 h1 c3a c3a p4= 0.0000 0.0 2.2700 0.0 0.0000 0.0
1.0 4 c3a c3a p4= h1 -0.2720 0.0 1.1900 0.0 0.0000 0.0
1.0 4 c3a c3a p4= n2= -0.2720 0.0 1.1900 0.0 0.0000 0.0
1.0 4 c4 c4 c4 n2= 0.0970 0.0 0.0720 0.0 -0.2580 0.0
1.0 4 h1 c4 c4 n2= -0.1510 0.0 0.0100 0.0 -0.1860 0.0
1.0 4 c4 c4 n2= h1 -5.0720 0.0 -0.4980 0.0 -0.4380 0.0
1.0 4 h1 c4 n2= h1 1.2660 0.0 -0.7740 0.0 0.0380 0.0
1.0 4 h1 c4 p4= c4 0.0000 0.0 0.0000 0.0 -0.0680 0.0
1.0 4 h1 c4 p4= h1 0.0000 0.0 0.0000 0.0 -0.0680 0.0
1.0 4 h1 c4 p4= n2= 0.0000 0.0 0.0000 0.0 -0.0680 0.0
1.0 4 h1 n2= p4= c3a 0.0000 0.0 0.0000 0.0 -0.3500 0.0
1.0 4 h1 n2= p4= c4 0.0000 0.0 0.0000 0.0 -0.3690 0.0
1.0 4 h1 n2= p4= h1 0.0000 0.0 0.0000 0.0 -0.3500 0.0
1.0 4 h1 n2= p4= o2 0.0000 0.0 0.0000 0.0 -0.3500 0.0
1.0 4 p4= n2= p4= h1 0.0000 0.0 0.0000 0.0 0.0000 0.0
1.0 4 p4= n2= p4= n2= 1.8000 0.0 0.5000 0.0 2.0000 0.0
1.0 4 h1 n3 p4= h1 0.0000 0.0 0.0000 0.0 0.0000 0.0
1.0 4 h1 n3 p4= n2= 0.0000 0.0 0.0000 0.0 0.0000 0.0
1.0 4 h1 n3 p4= o2 0.0000 0.0 0.0000 0.0 0.0000 0.0
1.0 4 h1 o2 p4= h1 5.7080 0.0 2.1180 0.0 0.0000 0.0
1.0 4 h1 o2 p4= n2= 5.7080 0.0 2.1180 0.0 0.0000 0.0
1.0 4 h1 o2 p4= o2 5.7080 0.0 2.1180 0.0 0.0000 0.0
1.0 4 * o2 p4= * 5.7080 0.0 2.1180 0.0 0.0000 0.0
1.0 4 * c3a n2= * 0.0000 0.0 1.0000 0.0 0.0000 0.0
1.0 4 * c3a p4= * -0.2720 0.0 1.1900 0.0 0.0000 0.0
1.0 4 * c4 n2= * 0.0000 0.0 0.0000 0.0 -0.0200 0.0
1.0 4 * c4 p4= * 0.0000 0.0 0.0000 0.0 -0.0680 0.0
1.0 4 * n2= p4= * 0.0000 0.0 0.0000 0.0 -0.3500 0.0
1.0 4 * n3 p4= * 0.0000 0.0 0.0000 0.0 0.0000 0.0
1.0 6 c3a c3a c3a n3o 0.0000 0.0 7.2124 0.0 0.0000 0.0
1.0 6 h1 c3a c3a n3o 0.0000 0.0 2.9126 0.0 0.0000 0.0
1.0 6 c3a c3a n3o o1= 0.0000 0.0 1.1600 0.0 0.0000 0.0
1.0 6 c4 c4 n3o o1= 0.0000 0.0 0.0000 0.0 -0.3500 0.0
1.0 6 h1 c4 n3o o1= 0.0000 0.0 0.0000 0.0 -0.3500 0.0
1.0 6 c4 c4 o2 n3o 0.0000 0.0 -0.4000 0.0 -0.2000 0.0
1.0 6 o1= n3o o2 c4 0.0000 0.0 2.0000 0.0 0.0000 0.0
1.0 7 c3' c3a c3a c3a 0.0000 0.0 4.6282 0.0 0.0000 0.0
1.0 7 c3' c3a c3a h1 0.0000 0.0 2.1670 0.0 0.0000 0.0
1.0 7 c3' n3m c3a c3a 0.0000 0.0 0.6500 0.0 0.0000 0.0
1.0 7 c3' n3m c3' o1 -0.4066 0.0 1.2513 0.0 -0.7507 0.0
1.0 7 c3' o2 c4 c4 0.1302 0.0 -0.3250 0.0 0.1134 0.0
1.0 7 c3' o2 c4 h1 0.9513 0.0 0.1155 0.0 0.0000 0.0
1.0 7 c3a c3a c3' o1= 0.0000 0.0 0.7800 0.0 0.0000 0.0
1.0 7 c3a c3a c3a n3m 0.0000 0.0 3.4040 0.0 0.0000 0.0
1.0 7 c3a n3m c3' o1= 0.0000 0.0 2.0521 0.0 0.0000 0.0
1.0 7 c4 o2 c3' c4 -2.5594 0.0 2.2013 0.0 0.0325 0.0
1.0 7 c4 o2 c3' o1= 0.8905 0.0 3.2644 0.0 0.2646 0.0
1.0 7 o1= c3' c4 h1 0.0000 0.0 0.0000 0.0 0.0000 0.0
1.0 7 o2 c3' c4 h1 0.0000 0.0 0.0000 0.0 0.0000 0.0
1.0 7 n3m c3a c3a h1 0.0000 0.0 3.4040 0.0 0.0000 0.0
1.0 9 h1 n2z n2t n1t 0.0000 0.0 0.0000 0.0 -0.2637 0.0
1.0 9 c4 n2z n2t n1t 0.0000 0.0 0.0000 0.0 -0.1823 0.0
1.0 9 n2t n2z c4 h1 0.0000 0.0 0.0000 0.0 -0.2181 0.0
1.0 9 n2t n2z c4 c4 0.0000 0.0 0.0000 0.0 -0.2021 0.0
1.0 9 n2z c4 c4 h1 0.0000 0.0 0.0000 0.0 -0.2259 0.0
1.0 10 c3a c3a c3a si4 0.0000 0.0 4.3270 0.0 0.0000 0.0
1.0 10 h1 c3a c3a si4 0.0000 0.0 1.5093 0.0 0.0000 0.0
1.0 10 c3a c3a si4 * 0.0000 0.0 0.0000 0.0 -0.0231 0.0
1.0 10 c4 c4 si4 si4 -0.3500 0.0 0.0000 0.0 -0.0657 0.0
1.0 10 * c4 si4 * 0.0000 0.0 0.0000 0.0 -0.0657 0.0
1.0 10 * si4 si4 * 0.0000 0.0 0.0000 0.0 -0.0657 0.0
#end_bond-torsion_3 compass
> E = (R - R0) *
> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
! LEFT RIGHT
! ------------------------------- -------------------------------
!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3)
!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- -------
1.0 1 c3a c3a c3a c3a -0.1185 6.3204 0.0000
1.0 1 c3a c3a c3a c4 0.0000 -0.6918 0.0000 0.0000 0.2421 0.0000
1.0 1 c3a c3a c3a h1 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000
1.0 1 c4 c3a c3a h1 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000
1.0 1 h1 c3a c3a h1 0.0000 -0.6890 0.0000
1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c3a c3a c4 h1 -0.5835 1.1220 0.3978 1.3997 0.7756 0.0000
1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c4 c4 c4 c4 -0.0732 0.0000 0.0000
1.0 1 c4 c4 c4 h1 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219
1.0 1 h1 c4 c4 h1 0.2130 0.3120 0.0777
1.0 3 c3a c3a c3a o2 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000
1.0 3 h1 c3a c3a o2 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000
1.0 3 c3a c3a o2 h1 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323
1.0 3 c4 c4 c4 o2 -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138
1.0 3 h1 c4 c4 o2 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584
1.0 3 o2 c4 c4 o2 1.0165 0.7553 -0.4609
1.0 3 c4 c4 o2 c4 -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576
1.0 3 c4 c4 o2 h1 -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025
1.0 3 h1 c4 o2 c4 -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408
1.0 3 h1 c4 o2 h1 -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000
1.0 7 o1= c3' n3m c3' -0.7019 0.8305 -0.6874 0.1726 -0.4823 0.2666
1.0 7 c4 c4 o2 c3' -1.2164 -0.1715 -0.0964 0.2560 0.8133 -0.0728
1.0 7 h1 c4 o2 c3' 0.9589 0.9190 -0.6015 0.2282 2.2998 -0.4473
1.0 7 c4 c3' o2 c4 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831
1.0 7 o1= c3' o2 c4 -4.2421 10.1102 1.6824 0.0882 -2.4309 -0.7426
1.0 7 o1= c3' c4 h1 0.0536 0.0354 0.3853 2.9036 0.5307 0.1439
1.0 7 o2 c3' c4 h1 0.4160 -0.1140 0.7099 0.7800 1.3339 0.3268
#middle_bond-torsion_3 compass
> E = (R - R0) *
> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
!Ver Ref I J K L F(1) F(2) F(3)
!---- --- ---- ---- ---- ---- -------- ------- -------
1.0 1 c3a c3a c3a c3a 27.5989 -2.3120 0.0000
1.0 1 c3a c3a c3a c4 0.0000 9.1792 0.0000
1.0 1 c3a c3a c3a h1 0.0000 -1.1521 0.0000
1.0 1 c4 c3a c3a h1 0.0000 3.9421 0.0000
1.0 1 h1 c3a c3a h1 0.0000 4.8228 0.0000
1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000
1.0 1 c3a c3a c4 h1 -5.5679 1.4083 0.3010
1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000
1.0 1 c4 c4 c4 c4 -17.7870 -7.1877 0.0000
1.0 1 c4 c4 c4 h1 -14.8790 -3.6581 -0.3138
1.0 1 h1 c4 c4 h1 -14.2610 -0.5322 -0.4864
1.0 3 c3a c3a c3a o2 0.0000 4.8255 0.0000
1.0 3 h1 c3a c3a o2 0.0000 5.5432 0.0000
1.0 3 c3a c3a o2 h1 1.1580 3.2697 3.5132
1.0 3 c4 c4 c4 o2 -21.8842 -7.6764 -0.6868
1.0 3 h1 c4 c4 o2 -16.7975 -1.2296 -0.2750
1.0 3 o2 c4 c4 o2 -17.2585 -3.6157 -0.8364
1.0 3 c4 c4 o2 c4 -5.9288 -2.7007 -0.3175
1.0 3 c4 c4 o2 h1 1.2472 0.0000 0.7485
1.0 3 h1 c4 o2 c4 -6.8007 -4.6546 -1.4101
1.0 3 h1 c4 o2 h1 0.0000 0.9241 -0.5889
1.0 4 c4 c4 c4 n2= 0.0000 0.0000 0.0000
1.0 4 h1 c4 c4 n2= -3.5150 -2.2980 -1.2770
1.0 4 c4 c4 n2= h1 -2.3800 2.5290 -0.7300
1.0 4 h1 c4 n2= h1 -0.4140 -2.8620 0.0070
1.0 4 p4= n2= p4= n2= 0.0000 0.0000 0.0000
1.0 7 c3' c3a c3a c3a 0.0000 3.8762 0.0000
1.0 7 o1= c3' n3m c3' -0.1118 -1.1990 0.6784
1.0 7 c4 c4 o2 c3' 9.9416 2.6421 2.2333
1.0 7 h1 c4 o2 c3' 7.7147 4.2557 -1.0118
1.0 7 o1= c3' c3a c3a 0.0000 2.4002 0.0000
1.0 7 c3a c3a c3a n3m 0.0000 5.2012 0.0000
1.0 7 c4 c3' o2 c4 1.3445 3.5515 -4.9202
1.0 7 o1= c3' o2 c4 0.4552 7.3091 0.2842
1.0 7 o1= c3' c4 h1 0.0000 0.0000 -1.0000
1.0 7 o2 c3' c4 h1 -13.7686 -2.5959 1.1934
1.0 7 h1 c3a c3a n3m 0.0000 5.2012 0.0000
1.0 10 c3a c3a c3a si4 0.0000 11.1576 0.0000
1.0 10 h1 c3a c3a si4 0.0000 6.2168 0.0000
1.0 10 c3a c3a si4 h1 0.0000 0.0000 -0.3146
1.0 10 h1 c4 si4 h1 0.0000 0.0000 -0.5906
1.0 10 h1 c4 si4 si4 0.0000 0.0000 -0.1909
1.0 10 c4 si4 si4 h1 0.0000 0.0000 -0.6941
1.0 10 h1 si4 si4 h1 0.0000 0.0000 -0.6302
#angle-torsion_3 compass
> E = (Theta - Theta0) *
> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
! LEFT RIGHT
! ------------------------------- -------------------------------
!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3)
!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- -------
1.0 1 c3a c3a c3a c3a 1.9767 1.0239 0.0000
1.0 1 c3a c3a c3a c4 0.0000 3.8987 0.0000 0.0000 -4.4683 0.0000
1.0 1 c3a c3a c3a h1 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000
1.0 1 c4 c3a c3a h1 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000
1.0 1 h1 c3a c3a h1 0.0000 2.4501 0.0000
1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c3a c3a c4 h1 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461
1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c4 c4 c4 c4 0.3886 -0.3139 0.1389
1.0 1 c4 c4 c4 h1 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988
1.0 1 h1 c4 c4 h1 -0.8085 0.5569 -0.2466
1.0 3 c3a c3a c3a o2 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000
1.0 3 h1 c3a c3a o2 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000
1.0 3 c3a c3a o2 h1 -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980
1.0 3 c4 c4 c4 o2 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331
1.0 3 h1 c4 c4 o2 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273
1.0 3 o2 c4 c4 o2 0.5511 0.9737 -0.6673
1.0 3 c4 c4 o2 c4 -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703
1.0 3 c4 c4 o2 h1 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888
1.0 3 h1 c4 o2 c4 -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653
1.0 3 h1 c4 o2 h1 -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944
1.0 4 c4 c4 c4 n2= -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670
1.0 4 h1 c4 c4 n2= -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670
1.0 4 c4 c4 n2= h1 -2.5230 2.8480 2.0590 -3.6920 4.0610 -1.5440
1.0 4 h1 c4 n2= h1 -1.8950 1.2210 -0.7460 0.1100 0.0650 0.1090
1.0 6 c3a c3a c3a n3o 0.0000 7.7594 0.0000 0.0000 0.0000 0.0000
1.0 6 h1 c3a c3a n3o 0.0000 -8.0369 0.0000 0.0000 0.0000 0.0000
1.0 6 c3a c3a n3o o1= 0.0000 0.0000 0.0000 0.0000 -3.4207 0.0000
1.0 6 h1 c4 n3o o1= 0.0000 -0.3086 0.0000 0.0000 1.0352 0.0000
1.0 6 o1= n3o o2 c4 -3.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 7 o1= c3' n3m c3' -1.5747 2.3997 -0.2851 -0.3038 -0.0548 -0.3188
1.0 7 c4 c4 o2 c3' -0.4620 1.4492 -0.6765 -0.0890 -0.9159 0.7229
1.0 7 h1 c4 o2 c3' -0.4990 2.8061 -0.0401 -0.3142 -0.8699 0.0971
1.0 7 c4 c3' o2 c4 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405
1.0 7 o1= c3' o2 c4 5.9732 2.7261 1.9052 2.3573 1.0059 -0.0327
1.0 7 o1= c3' c4 h1 -2.0667 0.7308 -0.2083 14.4728 0.3339 0.0800
1.0 7 o2 c3' c4 h1 -0.0241 1.4427 0.1212 13.2959 0.8005 -0.0071
1.0 10 c3a c3a c3a si4 0.0000 -5.5448 0.0000 0.0000 4.3281 0.0000
1.0 10 h1 c3a c3a si4 0.0000 4.5914 0.0000 0.0000 1.1079 0.0000
1.0 10 c3a c3a si4 h1 0.0000 0.0000 -0.2779 0.0000 0.0000 -0.1932
1.0 10 h1 c4 si4 c4 0.0000 0.0000 0.3382 0.0000 0.0000 0.4272
#wilson_out_of_plane compass
> E = K * (Chi - Chi0)^2
!Ver Ref I J K L K Chi0
!---- --- ---- ---- ---- ---- ------- ----
1.0 1 c3a c3a c3a c3a 7.1794 0.0
1.0 1 c3a c3a c3a c4 7.8153 0.0
1.0 1 c3a c3a c3a h1 4.8912 0.0
1.0 3 c3a c3a c3a o2 13.0421 0.0
1.0 4 c3a c3a c3a n2= 8.0000 0.0
1.0 4 c3a c3a c3a p4= 6.7090 0.0
1.0 6 c3a c3a c3a n3o 0.9194 0.0
1.0 6 c3a n3o o1= o1= 36.2612 0.0
1.0 6 c4 n3o o1= o1= 44.3062 0.0
1.0 6 h1 n3o o1= o1= 38.5581 0.0
1.0 6 o1= n3o o1= o2 45.0000 0.0
1.0 7 c3' c3' n3m c3a 0.0000 0.0
1.0 7 c3' c3a c3a c3a 17.0526 0.0
1.0 7 c3' n3m c3' c3a 0.0000 0.0
1.0 7 c3a c3a n3m c3a 17.0526 0.0
!1.0 7 c3a c3a c3a n3m 17.0526 0.0
1.0 7 c3a c3' n3m o1= 30.0000 0.0
!1.0 7 c3a c3a c3' c3a 17.0526 0.0
!1.0 7 c3a c3' o1= n3m 30.0000 0.0
1.0 7 c3a o1= c3' n3m 30.0000 0.0
1.0 7 c4 c3' o2 o1= 46.9264 0.0
1.0 10 c3a c3a si4 c3a 5.3654 0.0
#angle-angle compass
> E = K * (Theta - Theta0) * (Theta' - Theta0')
! J' I' K'
!Ver Ref I J K K
!---- --- ---- ---- ---- ---- -------
1.0 1 c3a c3a c3a c3a 0.0000
1.0 1 c3a c3a c3a h1 0.0000
1.0 1 c3a c3a h1 c3a 0.0000
1.0 1 c4 c4 c3a h1 2.0403
1.0 1 h1 c4 c3a h1 3.0118
1.0 1 c3a c4 c4 h1 -1.8202
1.0 1 c4 c4 c4 c4 -0.1729
1.0 1 c4 c4 c4 h1 -1.3199
1.0 1 h1 c4 c4 h1 -0.4825
1.0 1 c3a c4 h1 c4 1.0827
1.0 1 c3a c4 h1 h1 2.3794
1.0 1 c4 c4 h1 c4 0.1184
1.0 1 c4 c4 h1 h1 0.2738
1.0 1 h1 c4 h1 h1 -0.3157
1.0 3 c3a c3a c3a o2 0.0000
1.0 3 c3a c3a o2 c3a 0.0000
1.0 3 c4 c4 c4 o2 -0.8330
1.0 3 h1 c4 c4 o2 2.5926
1.0 3 c4 c4 h1 o2 3.9177
1.0 3 h1 c4 h1 o2 2.4259
1.0 3 c4 c4 o2 c4 -3.5744
1.0 3 c4 c4 o2 h1 0.1689
1.0 3 h1 c4 o2 h1 2.1283
1.0 4 h1 c4 c4 n2= 1.0910
1.0 4 c4 c4 h1 n2= 2.7530
1.0 4 h1 c4 h1 n2= 1.7680
1.0 4 c4 c4 n2= h1 -1.3060
1.0 4 h1 c4 n2= h1 -2.9470
1.0 7 h1 c4 c3' o2 4.7955
1.0 7 c3' c4 h1 h1 -1.7653
1.0 11 h1 c4 c3' h1 0.0
1.0 10 h1 c4 h1 si4 0.0000
1.0 10 h1 c4 si4 h1 2.2050
1.0 10 c4 si4 c4 h1 3.3827
1.0 10 c4 si4 c4 si4 1.3465
1.0 10 h1 si4 c4 h1 4.6809
1.0 10 si4 si4 c4 si4 -5.6849
1.0 10 c4 si4 h1 c4 2.7963
1.0 10 c4 si4 h1 h1 4.4559
1.0 10 c4 si4 h1 si4 3.4758
1.0 10 h1 si4 h1 h1 2.0665
1.0 10 si4 si4 h1 si4 3.4924
1.0 10 c4 si4 si4 c4 2.0805
1.0 10 c4 si4 si4 h1 -2.9623
1.0 10 c4 si4 si4 si4 4.5272
1.0 10 h1 si4 si4 h1 1.6082
1.0 10 si4 si4 si4 h1 4.1996
#angle-angle-torsion_1 compass
> E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi)
!Ver Ref I J K L K(Ang,Ang,Tor)
!---- --- ---- ---- ---- ---- --------------
1.0 1 c3a c3a c3a c3a 0.0000
1.0 1 c3a c3a c3a c4 -14.4097
1.0 1 c3a c3a c3a h1 -4.8141
1.0 1 c4 c3a c3a h1 4.4444
1.0 1 h1 c3a c3a h1 0.3598
1.0 1 c3a c3a c4 h1 -5.8888
1.0 1 c4 c4 c4 c4 -22.0450
1.0 1 c4 c4 c4 h1 -16.1640
1.0 1 h1 c4 c4 h1 -12.5640
1.0 3 c3a c3a c3a o2 -21.0247
1.0 3 h1 c3a c3a o2 4.2296
1.0 3 c3a c3a o2 h1 -4.6072
1.0 3 c4 c4 c4 o2 -29.0420
1.0 3 h1 c4 c4 o2 -20.2006
1.0 3 o2 c4 c4 o2 -14.0484
1.0 3 c4 c4 o2 c4 -19.0059
1.0 3 c4 c4 o2 h1 -12.1038
1.0 3 h1 c4 o2 c4 -16.4438
1.0 3 h1 c4 o2 h1 -10.5093
1.0 4 c4 c4 c4 n2= 0.0000
1.0 4 h1 c4 c4 n2= -27.5060
1.0 4 c4 c4 n2= h1 -8.8980
1.0 4 h1 c4 n2= h1 -9.6280
1.0 4 h1 c4 p4= c4 -25.5460
1.0 4 h1 c4 p4= h1 -16.0180
1.0 4 h1 c4 p4= n2= -19.9340
1.0 4 h1 n2= p4= c4 -11.1020
1.0 4 h1 n2= p4= h1 -3.7880
1.0 6 c3a c3a c3a n3o -34.9681
1.0 6 h1 c3a c3a n3o 2.1508
1.0 6 c3a c3a n3o o1= -18.0436
1.0 6 h1 c4 n3o o1= -16.2615
1.0 7 o1= c3' n3m c3' -3.3556
1.0 7 c4 c4 o2 c3' -15.7082
1.0 7 h1 c4 o2 c3' -13.1500
1.0 7 c4 c3' o2 c4 -12.2070
1.0 7 o1= c3' o2 c4 -32.9368
1.0 7 o1= c3' c4 h1 -23.1923
1.0 7 o2 c3' c4 h1 -13.9734
1.0 10 c4 si4 c4 h1 -17.5802
1.0 10 h1 si4 c4 h1 -12.9341
1.0 10 h1 c4 si4 si4 -13.3679
1.0 10 c4 si4 si4 h1 -16.9141
1.0 10 h1 si4 si4 h1 -10.8232
1.0 10 h1 si4 si4 si4 -12.2900
#nonbond(9-6) compass
> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6]
> where r(ij) = [(r(i)**6 + r(j)**6))/2]**(1/6)
>
> eps(ij) = 2 sqrt(eps(i) * eps(j)) *
> r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6]
@combination sixth-power
@type r-eps
!Ver Ref I r eps
!---- --- ---- --------- ---------
1.0 1 c3a 3.9150 0.0680
1.0 1 c4 3.8540 0.0620
1.0 1 c43 3.8540 0.0400
1.0 1 c44 3.8540 0.0200
1.0 1 h1 2.8780 0.0230
1.0 2 o2z 3.3000 0.0800
1.0 2 si4 4.4050 0.1980
1.0 2 si4c 4.2900 0.1310
1.0 3 c4o 3.8150 0.0680
1.0 3 h1o 1.0870 0.0080
1.0 3 o2 3.3000 0.0800
1.0 3 o2e 3.3000 0.1200
1.0 3 o2h 3.5800 0.0960
1.0 4 n2= 3.8300 0.0960
1.0 4 p4= 4.2950 0.0650
1.0 5 he 2.9000 0.0050
1.0 5 ne 3.2000 0.0550
1.0 5 ar 3.8800 0.2000
1.0 5 kr 4.3000 0.2800
1.0 5 xe 4.2600 0.3900
1.0 5 h1h 1.4210 0.0216
1.0 5 n1n 3.8008 0.0598
1.0 5 c1o 4.0120 0.0530
1.0 5 o1o 3.4758 0.0780
1.0 5 o1c 3.6020 0.0850
1.0 5 n1o 3.4600 0.1280
1.0 5 o1n 3.3000 0.1560
1.0 5 c2= 3.9150 0.0680
1.0 5 s2= 4.0470 0.1250
1.0 5 n2o 3.5290 0.3330
1.0 5 o1= 3.4300 0.1920
1.0 5 o1=* 3.3600 0.0670
1.0 5 s1= 4.0070 0.3130
1.0 6 n3o 3.7600 0.0480
1.0 6 o12 3.4000 0.0480
1.0 6 o2n 3.6500 0.2000
1.0 7 c3' 3.9000 0.0640
1.0 7 n3m 3.7200 0.1500
1.0 7 o2s 3.3000 0.0960
1.1 8 c4o 3.8700 0.0748
1.1 8 c41o 3.8700 0.1080
1.1 8 c43o 3.6700 0.0498
1.0 9 c4z 3.6500 0.0800
1.0 9 n1z 3.5200 0.0850
1.0 9 n2t 3.3000 0.0500
1.0 9 n2z 3.4000 0.1200
#bond_increments compass
!Ver Ref I J DeltaIJ DeltaJI
!---- --- ---- ---- ------- -------
1.0 1 c3a c3a 0.0000 0.0000
1.0 1 c3a c4 0.0000 0.0000
1.0 1 c3a h1 -0.1268 0.1268
1.0 1 c4 c4 0.0000 0.0000
1.0 1 c4 h1 -0.0530 0.0530
1.0 2 o2z si4 -0.2225 0.2225
1.0 3 c3a o2e 0.0420 -0.0420
1.0 3 c3a o2h 0.0420 -0.0420
1.0 3 c4 o2e 0.1600 -0.1600
1.0 3 c4 o2h 0.1600 -0.1600
1.0 3 h1 o2 0.4200 -0.4200
1.0 3 h1 o2h 0.4200 -0.4200
1.0 4 c3a n2= 0.1990 -0.1990
1.0 4 c3a p4= -0.0600 0.0600
1.0 4 c4 n2= 0.3450 -0.3450
1.0 4 c4 p4= -0.0500 0.0500
1.0 4 cl1p p4= -0.1200 0.1200
1.0 4 f1p p4= -0.1800 0.1800
1.0 4 h1 n2= 0.3280 -0.3280
1.0 4 h1 p4= -0.0500 0.0500
1.0 4 n2= n2= 0.0000 0.0000
1.0 4 n2= n3 0.0250 -0.0250
1.0 4 n2= o2 -0.0430 0.0430
1.0 4 n2= p4= -0.3500 0.3500
1.0 4 n3 p4= -0.1200 0.1200
1.0 4 o2 p4= -0.1400 0.1400
1.0 5 c1o o1c -0.0203 0.0203
1.0 5 c2= o1= 0.4000 -0.4000
1.0 5 c2= s1= 0.0258 -0.0258
1.0 5 n2o o1= 0.0730 -0.0730
1.0 5 h1h h1h 0.0000 0.0000
1.0 5 n1n n1n 0.0000 0.0000
1.0 5 n1o o1n 0.0288 -0.0288
1.0 5 o1= s2= -0.2351 0.2351
1.0 5 o1o o1o 0.0000 0.0000
1.0 6 c3a n3o 0.2390 -0.2390
1.0 6 c4 n3o 0.2100 -0.2100
1.0 6 c4 o2n 0.3170 -0.3170
1.0 6 h1 n3o 0.1880 -0.1880
1.0 6 n3o o1= 0.4280 -0.4280
1.0 6 n3o o2n 0.0010 -0.0010
1.0 7 c3' o2e 0.1120 -0.1120
1.0 7 c3' c4 0.0000 0.0000
1.0 7 c3' o1= 0.4500 -0.4500
1.0 7 c3' c3a 0.0350 -0.0350
1.0 7 c3' n3m 0.0000 0.0000
1.0 7 c3a n3m 0.0950 -0.0950
1.1 8 h1 o2h 0.4100 -0.4100
1.0 9 n2z c4 -0.3110 0.3110
1.0 9 n2z h1 -0.3350 0.3350
1.0 9 n2t n1t 0.3860 -0.3860
1.0 9 n2t n2z 0.2470 -0.2470
1.0 10 c3a si4 -0.1170 0.1170
1.0 10 c4 si4 -0.1350 0.1350
1.0 10 h1 si4 -0.1260 0.1260
#templates compass
type: ?
! anything
template: (>*)
end_type
type: ar
! Argon atom
template: (>Ar)
end_type
type:c1o
! Carbon in CO
template: [>C[~O]]
end_type
type:c2=
! Carbon in =C= (e.g. CO2, CS2)
template: [>C[~*][~*]]
end_type
type:c3'
! Carbonyl carbon [one polar substituent such as O,N]
! e.g. amide, acid and ester
template: (>C (~O) (~*) (~*))
atom_test:1
hybridization:sp2
end_test
atom_test:3
allowed_elements: C, H
end_test
atom_test:4
allowed_elements: O, N
end_test
end_type
type:c3a
! SP2 aromatic carbon
template:(>C(~*)(~*)(~*))
atom_test:1
hybridization: SP2
aromaticity:AROMATIC
end_test
end_type
type:c3a
! Transferred from pcff - may not be required.
! This is used for aromatic carbons that fail the aromaticity test because
! the current ring checker is too lame to figure on a ring with more than
! seven or eight sides. The NON_AROMATIC test is to eliminate the conflict
! with the above 'c3a' definition. This can be removed when the ring checker
! is made more robust.
template: [>C(-*)(:*)(:*)]
atom_test:1
hybridization:SP2
aromaticity:NON_AROMATIC
end_test
end_type
type:c4
! generic SP3 carbon
template: (>C(-*)(-*)(-*)(-*))
atom_test:1
hybridization:SP3
end_test
end_type
type:c41o
! Carbon, sp3, in methanol (and dimethyl ether?)
template: [>C(-O(-*))(-H)(-H)(-H)]
atom_test:1
hybridization:SP3
end_test
atom_test:3
allowed_elements:C,H
end_type
type: c43
! sp3 carbon with 1 h and 3 heavy atoms
template: (>C(-H)(-*)(-*)(-*))
atom_test:1
hybridization:SP3
atom_test:3
disallowed_elements:H
atom_test:4
disallowed_elements:H
atom_test:5
disallowed_elements:H
end_test
end_type
type:c43o
! Carbon, sp3, in secondary alcohols
template: [>C(-O(-H))(-H)(-C)(-C)]
atom_test:1
hybridization:SP3
end_test
end_type
type: c44
! sp3 carbon with four heavy atoms attached
template: (>C(-*)(-*)(-*)(-*))
atom_test:1
hybridization:SP3
atom_test:2
disallowed_elements:H
atom_test:3
disallowed_elements:H
atom_test:4
disallowed_elements:H
atom_test:5
disallowed_elements:H
end_test
end_type
type: c4o
! alpha carbon (e.g. alpha to oxygen in ethers and alcohols)
template: (>C(-O)(-*)(-*)(-*))
atom_test:1
hybridization:SP3
end_test
end_type
type: c4z
! Carbon, sp3, bonded to -N3 (azides)
template: (>C(-N(~N(~N)))(-*)(-*)(-*))
atom_test:1
hybridization:SP3
end_test
end_type
type:h1
! nonpolar hydrogen
template: (>H (-*) )
atom_test:2
allowed_elements:C,Si
end_test
end_type
type:h1h
! Hydrogen in H2
template: [>H[-H]]
end_type
type:h1o
! strongly polar hydrogen (bonded to fluorine, nitrogen, Oxygen - h* in pcff)
template: (>H(-*))
atom_test:2
allowed_elements:O,N,F
end_test
end_type
type: he
! Helium atom
template: (>He)
end_type
type: kr
! Krypton atom
template: (>Kr)
end_type
type:n1n
! Nitrogen in N2
template: [>N[~N]]
end_type
type:n1o
! Nitrogen in NO
template: [>N[~O]]
end_type
type:n1z
! Nitrogen, terminal atom in -N3
template: [>N[~N[~N(~*)]]]
end_type
type:n2=
! Nitrogen (in phosphazenes, or generic???)
template: [>N(~*)(~*)]
end_type
type:n2o
! Nitrogen in NO2
template: [>N[~O][~O]]
end_type
type:n2t
! Nitrogen, central atom in -N3
template: [>N[~N][~N(~*)]]
end_type
type:n2z
! Nitrogen, first atom in -N3
template: (>N[~N[~N]](~*))
end_type
type: n3m
! sp3 nitrogen in amides without hydrogen
template: (>N(-C[=O])(-C)(-C))
atom_test:1
hybridization:SP3
end_test
end_type
type: n3o
! Nitrogen in nitro group
template: (>N[~O][~O](~O(~C)))
end_type
type: ne
! Neon atom
template: (>Ne)
end_type
type:o1=
! Oxygen in NO2 and SO2 [and carbonyl]
template: (>O(~*))
atom_test:2
allowed_elements:N,S,C
end_test
end_type
type:o1=*
! Oxygen in CO2
template: [>O[~C[~O]]]
end_type
type:o12
! Oxygen in nitro group -NO2
template: [>O[~N[~O](~*)]]
end_type
type:o1c
! Oxygen in CO
template: [>O[~C]]
end_type
type:o1n
! Oxygen in NO
template: [>O[~N]]
end_type
type:o1o
! Oxygen in O2
template: [>O[~O]]
end_type
type:o2
! Generic oxygen with two bonds attached
template: [>O(~*)(~*)]
end_type
type:o2e
! Ether oxygen
template: [>O(-C)(-C)]
atom_test: 1
aromaticity:NON_AROMATIC
end_test
end_type
type:o2h
! Hydroxyl oxygen
template: (>O[-H](~*))
end_type
type:o2n
! Oxygen in nitrates
template: (>O[~N[~O][~O]](~C))
end_type
type:o2s
! Ester oxygen
template: (>O[~C[~O](~*)](~C))
end_type
type: o2z
! Oxygen in siloxanes and zeolites
template: (>O(-Si)(-*) )
atom_test: 3
allowed_elements: Si, H
end_test
end_type
type: p4=
! Phosphorous [in phosphazenes]
template: (>P(~*)(~*)(~*)(~*))
end_type
type:s1=
! Sulfur in CS2
template: [>S[~C[~S]]]
end_type
type:s2=
! Sulfur in SO2
template: [>S[~O][~O]]
end_type
type: si4
! Generic silicon with four bonds attached
template: (>Si(-*)(-*)(-*)(-*))
end_type
type: si4c
! A subset of si4, non-hydrogen atom attached [siloxanes??]
template: (>Si(-O)(-*)(-*)(-*))
atom_test: 3
allowed_elements: O, C
end_test
atom_test: 4
allowed_elements: O, C
end_test
atom_test: 5
allowed_elements: O, C
end_test
end_type
type: xe
! Xenon atom
template: (>Xe)
end_type
precedence:
(?
(ar)
(c1o)
(c2=)
(c3a) (c3')
(c4 (c43 (c43o)) (c44) (c4o(c41o)) (c4z) )
(h1) (h1h) (h1o)
(he)
(kr)
(n1n) (n1o) (n1z)
(n2= (n2o) (n2t) (n2z) )
(n3m) (n3o)
(ne)
(o1= (o1=*) (o12) (o1c) (o1n) ) (o1o)
(o2 (o2e(o2s)) (o2h) (o2n) (o2z) )
(p4=)
(s1=)
(s2=)
(si4 (si4c) )
(xe)
)
end_precedence
#reference 1
@Author tester
@Date 01-Jun-09
Barebones compass for aromatic & aliphatic hydrocarbons from H. Sun JCP B102, 7361-2 (1998)
This file created by Materials Design, Inc. (www.materialsdesign.com) Please realize that
we neither support this version, nor make any warranty as to the correctness of the parameters.
We have checked the numbers against the literature, but of course there may still be errors,
including errors of interpretation. Also, the current version of COMPASS may well be different
that that originally published.
If you have comments or suggestions, feel free to email Paul Saxe at psaxe (at) materialsdesign.com
#reference 2
@Author tester
@Date 27-Jun-09
Parameters for siloxanes from Sun/Rigby Spectrochim. Acta A53, 1301-23 (1997) (o2 later renamed to o2z)
#reference 3
@Author tester
@Date 27-Jun-09
Parameters for ethers and alcohols from Rigby/Sun/Eichinger Polym. Int. 44, 311-330 (1997)
#reference 4
@Author tester
@Date 30-Jun-09
Parameters for phosphazenes from Comput. Theor. Polym. Sci. 8, 229-246 (1998)
#reference 5
@Author tester
@Date 28-Jun-09
Parameters for He,Ne,Ar,Kr,Xe,H2,O2,N2,NO,CO,CO2,NO2,CS2,SO2 from JPC B104, 4951-7 (2000)
#reference 6
@Author tester
@Date 29-Jun-09
Parameters for nitrate esters from JPC B104, 2477-89 (2000)
#reference 7
@Author tester
@Date 30-Jun-09
Parameters for Ultem (imides) from Polymer 43, 599-607 (2002)
#reference 8
@Author tester
@Date 30-Jun-09
Parameters for 2y and 3y alcohols from Fluid Phase Equilibria 217, 77-87 (2004)
#reference 9
@Author tester
@Date 30-Jun-09
Parameters for aliphatic azides from J. Comput. Chem. 25, 61-71 (2004)
#reference 10
@Author tester
@Date 02-Jul-09
Ref 2 missing -C-Si- params; assume values from Macromols 28, 701-712 (1995) (see pcff)
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