Implemented LJ-PME nbnxn kernels

[alexxy/gromacs.git] / src / gromacs / gmxlib / ewald_util.c

diff --git a/src/gromacs/gmxlib/ewald_util.c b/src/gromacs/gmxlib/ewald_util.c
index 2cbf504392d7e5a365ce07f46d55999c7ccd06eb..99e57148ccdba4ceb1140e0a4e67c84da7bad48b 100644 (file)
--- a/src/gromacs/gmxlib/ewald_util.c
+++ b/src/gromacs/gmxlib/ewald_util.c
@@ -167,7 +167,7 @@ void ewald_LRcorrection(int start, int end,
     vr0_q         = ewc_q*M_2_SQRTPI;
     if (EVDW_PME(fr->vdwtype))
     {
-        vr0_lj        = -pow(ewc_lj, 6)/6.0;
+        vr0_lj    = -pow(ewc_lj, 6)/6.0;
     }
 
     AA           = excl->a;
@@ -560,7 +560,7 @@ void ewald_LRcorrection(int start, int end,
                 Vself_q[q] = ewc_q*one_4pi_eps*fr->q2sum[q]*M_1_SQRTPI;
                 if (EVDW_PME(fr->vdwtype))
                 {
-                    Vself_lj[q] = -pow(ewc_lj, 6)*fr->c6sum[q];
+                    Vself_lj[q] =  fr->c6sum[q]*0.5*vr0_lj;
                 }
             }