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/update.cpp
+++ b/src/update.cpp
@ -154,7 +154,7 @@ void Update::set_units(const char *style)
    force->ftm2v = 1.0 / 48.88821291 / 48.88821291;
    force->mv2d = 1.0 / 0.602214129;
    force->nktv2p = 68568.415;
-    force->qqr2e = 332.06371;
+    force->qqr2e = 332.06371;     // see also force->qqr2d_lammps_real
    force->qe2f = 23.060549;
    force->vxmu2f = 1.4393264316e4;
    force->xxt2kmu = 0.1;