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debug for improper amoeba

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Steve Plimpton
2022-04-13 17:05:44 -06:00
parent 578a9ab161
commit 2c7badfa43
3 changed files with 14 additions and 8 deletions
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examples/amoeba/in.ubiquitin
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@ -29,7 +29,7 @@ read_data data.ubiquitin fix amtype NULL "Tinker Types" &
fix pit pitorsions PiTorsions &
fix bit bitorsions BiTorsions
pair_style amoeba include angle
pair_style amoeba include improper
pair_coeff * * amoeba_ubiquitin.prm amoeba_ubiquitin.key
special_bonds lj/coul 0.5 0.5 0.5 one/five yes