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must use a soft core potential to avoid a singularity

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Axel Kohlmeyer
2021-09-24 16:22:44 -04:00
parent 2df1107561
commit 4d9cef823d
1 changed files with 1 additions and 1 deletions
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examples/PACKAGES/charge_regulation/in.chreg-polymer
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@ -8,7 +8,7 @@ bond_style harmonic
bond_coeff 1 100 1.122462 # K R0 bond_coeff 1 100 1.122462 # K R0
velocity all create 1.0 8008 loop geom velocity all create 1.0 8008 loop geom
pair_style lj/cut/coul/long 1.122462 20 pair_style lj/cut/coul/long/soft 2 0.5 10.0 1.122462 20
pair_coeff * * 1.0 1.0 1.122462 # charges pair_coeff * * 1.0 1.0 1.122462 # charges
kspace_style pppm 1.0e-3 kspace_style pppm 1.0e-3
pair_modify shift yes pair_modify shift yes