use CHARMM energy conversion factor with new CHARMM pair styles

2017-06-22 09:15:15 -06:00
parent 7a4a569859
commit 60c3f3d64c
5 changed files with 28 additions and 1 deletions
--- a/src/force.cpp
+++ b/src/force.cpp
@ -53,6 +53,8 @@ Force::Force(LAMMPS *lmp) : Pointers(lmp)
  special_extra = 0;

  dielectric = 1.0;
+  qqr2e_lammps_real = 332.06371;          // these constants are toggled
+  qqr2e_charmm_real = 332.0716;           // by new CHARMM pair styles

  pair = NULL;
  bond = NULL;