diff --git a/examples/peptide/in.peptide b/examples/peptide/in.peptide index 4e983bcd0..cabed5bd2 100644 --- a/examples/peptide/in.peptide +++ b/examples/peptide/in.peptide @@ -1,38 +1,38 @@ # Solvated 5-mer peptide units real atom_style full pair_style lj/charmm/coul/long 8.0 10.0 10.0 bond_style harmonic angle_style charmm dihedral_style charmm improper_style harmonic kspace_style pppm 0.0001 read_data data.peptide neighbor 2.0 bin neigh_modify delay 5 timestep 2.0 thermo_style multi thermo 50 fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 group peptide type <= 12 #dump 1 peptide atom 10 dump.peptide #dump 1 peptide image 25 image.*.jpg type type & # axes yes 0.8 0.02 view 60 -30 bond atom 0.5 #dump_modify 1 pad 3 -compute bnd all property/local btype batom1 batom2 +#compute bnd all property/local btype batom1 batom2 #dump 2 peptide local 300 dump.bond index c_bnd[1] c_bnd[2] c_bnd[3] run 300