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bug fixes

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This commit is contained in:
Steve Plimpton
2022-03-15 09:35:42 -06:00
parent 1d86b3e270
commit 7a32832b88
5 changed files with 19 additions and 30 deletions
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2
examples/amoeba/data.ubiquitin
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@ -14,7 +14,7 @@ LAMMPS data file created from Tinker ubiquitin.xyz and amoeba_ubiquitin.prm file
0 41.91 ylo yhi
0 41.91 zlo zhi
6 pitorsion types
106 bitorsions
71 bitorsions
106 pitorsions
Masses

7
examples/amoeba/in.ubiquitin
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@ -26,9 +26,10 @@ fix extra2 all property/atom i_polaxe
#read_data data.ubiquitin fix amtype NULL "Tinker Types"
read_data data.ubiquitin fix amtype NULL "Tinker Types" &
fix pitorsion "pitorsion types" "PiTorsion Coeffs" &
fix pitorsion pitorsions PiTorsions
fix pitorsion pitorsions PiTorsions &
fix bitorsion bitorsions BiTorsions
pair_style amoeba include bitorsion
pair_style amoeba exclude bitorsion
pair_coeff * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
special_bonds lj/coul 0.5 0.5 0.5 one/five yes
@ -38,7 +39,7 @@ special_bonds lj/coul 0.5 0.5 0.5 one/five yes
compute virial all pressure NULL virial
thermo_style custom step temp epair ebond eangle edihed eimp &
emol etotal press c_virial[*]
emol etotal #press c_virial[*]
# zero step run