From 4d9cef823d3f8e7d4484d226f1a11a0b641f6579 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 24 Sep 2021 16:22:44 -0400 Subject: [PATCH] must use a soft core potential to avoid a singularity --- examples/PACKAGES/charge_regulation/in.chreg-polymer | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/PACKAGES/charge_regulation/in.chreg-polymer b/examples/PACKAGES/charge_regulation/in.chreg-polymer index 0adab9b5e7..055032c018 100644 --- a/examples/PACKAGES/charge_regulation/in.chreg-polymer +++ b/examples/PACKAGES/charge_regulation/in.chreg-polymer @@ -8,7 +8,7 @@ bond_style harmonic bond_coeff 1 100 1.122462 # K R0 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 kspace_style pppm 1.0e-3 pair_modify shift yes