Merge origin/release-4-6 into master

[alexxy/gromacs.git] / src / programs / mdrun / gctio.c

diff --git a/src/programs/mdrun/gctio.c b/src/programs/mdrun/gctio.c
index f0936478f75cb12d99430768db8c906b9a4f39f5..08d7c6378fe49d7062c6e4ad36bed4a752b41d0f 100644 (file)
--- a/src/programs/mdrun/gctio.c
+++ b/src/programs/mdrun/gctio.c
@@ -157,8 +157,9 @@ void copy_ff(t_coupl_rec *tcr,t_forcerec *fr,t_mdatoms *md,t_idef *idef)
     atj  = tclj->at_j;
     if (atj == -1)
       atj = ati;
-    tclj->c6  = C6(fr->nbfp,fr->ntype,ati,atj);
-    tclj->c12 = C12(fr->nbfp,fr->ntype,ati,atj);
+    /* nbfp now includes the 6.0/12.0 derivative prefactors */
+    tclj->c6  = C6(fr->nbfp,fr->ntype,ati,atj)/6.0;
+    tclj->c12 = C12(fr->nbfp,fr->ntype,ati,atj)/12.0;
   }
   
   for(i=0; (i<tcr->nBU); i++) {
@@ -168,9 +169,10 @@ void copy_ff(t_coupl_rec *tcr,t_forcerec *fr,t_mdatoms *md,t_idef *idef)
     atj  = tcbu->at_j;
     if (atj == -1)
       atj = ati;
+    /* nbfp now includes the 6.0 derivative prefactor */
     tcbu->a = BHAMA(fr->nbfp,fr->ntype,ati,atj);
     tcbu->b = BHAMB(fr->nbfp,fr->ntype,ati,atj);
-    tcbu->c = BHAMC(fr->nbfp,fr->ntype,ati,atj);
+    tcbu->c = BHAMC(fr->nbfp,fr->ntype,ati,atj)/6.0;
   }
   
   for(i=0; (i<tcr->nQ); i++) {