Merge release-4-6 into master

[alexxy/gromacs.git] / src / gromacs / mdlib / tables.c

diff --git a/src/gromacs/mdlib/tables.c b/src/gromacs/mdlib/tables.c
index 7be0435b4c6a668858c6182ea9c37b532c935a01..24044fb31f3b2dfbba97b66343207bf808f39422 100644 (file)
--- a/src/gromacs/mdlib/tables.c
+++ b/src/gromacs/mdlib/tables.c
@@ -663,7 +663,6 @@ static void fill_table(t_tabledata *td,int tp,const t_forcerec *fr)
   /* Temporary parameters */
   gmx_bool bSwitch,bShift;
   double ewc=fr->ewaldcoeff;
-  double isp= 0.564189583547756;
    
   bSwitch = ((tp == etabLJ6Switch) || (tp == etabLJ12Switch) || 
             (tp == etabCOULSwitch) ||
@@ -812,13 +811,13 @@ static void fill_table(t_tabledata *td,int tp,const t_forcerec *fr)
     case etabEwald:
     case etabEwaldSwitch:
       Vtab  = gmx_erfc(ewc*r)/r;
-      Ftab  = gmx_erfc(ewc*r)/r2+2*exp(-(ewc*ewc*r2))*ewc*isp/r;
+      Ftab  = gmx_erfc(ewc*r)/r2+exp(-(ewc*ewc*r2))*ewc*M_2_SQRTPI/r;
       break;
     case etabEwaldUser:
     case etabEwaldUserSwitch:
       /* Only calculate minus the reciprocal space contribution */
       Vtab  = -gmx_erf(ewc*r)/r;
-      Ftab  = -gmx_erf(ewc*r)/r2+2*exp(-(ewc*ewc*r2))*ewc*isp/r;
+      Ftab  = -gmx_erf(ewc*r)/r2+exp(-(ewc*ewc*r2))*ewc*M_2_SQRTPI/r;
       break;
     case etabRF:
     case etabRF_ZERO: