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lammps/examples/dreiding/ch3oh.box.dreiding.cerius2.eng.dat
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ch3oh.box.dreiding.cerius2.eng.dat
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Energy expression created for 3D-periodic boundary conditions.
Cell information:
Density (g/cc): 0.4573
Volume (A**3): 7447.2363
A: 19.9969 Alpha: 90.0000
B: 19.1282 Beta : 90.0000
C: 19.4697 Gamma: 90.0000
Summary of the energy expression:
Movable atoms : 384 Fixed atoms : 0
Polar atoms : 0
Bonds : 320 Angles : 448
Torsions : 192 Inversions : 0
Urey-Bradley : 0 Bend-bend : 0
Stretch-stretch : 0 Sep-stretch-stretch : 0
Stretch-bend-stretch : 0 Torsion-stretch : 0
Torsion-bend-bend : 0 Stretch-torsion-stretch: 0
Bend-torsion-bend : 0
Hydrogen-bond acceptors: 64 Hydrogen-bond donors : 64
Nonbond exclusions : 768 Polar-polar exclusions : 0
Total charge : -0.001 Movable atoms only : -0.001
Total mass : 2050.688 Movable atoms only : 2050.688
Automatically calculating Ewald parameters for Coulomb sum.
Summary of Non-bond set up :-
Non-bond list cutoff radius : 13.530 (A)
Number of non-bond terms in list : 101788
This has been updated 1 times since the energy expression was created.
Using Ewald sums for Coulomb terms with:
Eta=3.932, Rcut=11.530, Kcut=0.298, Acc.=0.001
VDW terms truncated at : 8.500 (A)
Diagonal VdW parameters combined using the arithmetic combination rule.
Summary of H-bond set up using a h-bond list.
There are 604 interactions within hbond cutoffs of
Donor-acceptor distances less than 6.500 (A) and
Donor-h-acceptor angles greater than 90.000 (degrees)
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Energy Decomposition
Valence Terms Nonbond Terms
Bonds : 0.535675 Van der Waals : -56.0592
Angles : 1.28188 Electrostatic : 234.036
Torsions : 1.23250 Hydrogen Bonds: -68.7337
Inversions : 0.000000E+00 Restraints : 0.000000E+00
Urey-Bradley : 0.000000E+00 3-Body : 0.000000E+00
Cross-Terms : 0.000000E+00
Total Energy : 112.293
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