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adjust LJ epsilons

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This commit is contained in:
Steve Plimpton
2022-09-21 16:28:27 -06:00
parent e2c3dd61a5
commit 258cd0481f
1 changed files with 10 additions and 4 deletions
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14
examples/nwchem/in.zeolite.qmmm
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@ -24,10 +24,16 @@ pair_style hybrid/overlay buck 6.5 lj/cut 6.5 coul/cut 6.5
pair_coeff 1 1 buck 3150.462646 0.35032282 626.7519553
pair_coeff 2 2 buck 659.595398 0.38609055 26.836679
pair_coeff 1 2 buck 27029.419922 0.19385082 148.099091
pair_coeff 1 3 lj/cut 0.009087 3.613
pair_coeff 1 4 lj/cut 0.00344258 3.238
pair_coeff 2 3 lj/cut 0.01419429 3.1
pair_coeff 2 4 lj/cut 0.0035857762359063315 1.932779 # same as water dimer
#pair_coeff 1 3 lj/cut 0.009087 3.613
#pair_coeff 1 4 lj/cut 0.00344258 3.238
#pair_coeff 2 3 lj/cut 0.01419429 3.1
#pair_coeff 2 4 lj/cut 0.0035857762359063315 1.932779 # same as water dimer
pair_coeff 1 3 lj/cut 0.09087 3.613
pair_coeff 1 4 lj/cut 0.0344258 3.238
pair_coeff 2 3 lj/cut 0.1419429 3.1
pair_coeff 2 4 lj/cut 0.035857762359063315 1.932779 # same as water dimer
pair_coeff 3 3 lj/cut 0.0 3.4
pair_coeff 4 4 lj/cut 0.0 2.65
pair_coeff * * coul/cut