Implemented LJ-PME nbnxn kernels

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_kernels / simd_2xnn / nbnxn_kernel_ElecEw_VdwLJPSw_VF_2xnn.c

diff --git a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJPSw_VF_2xnn.c b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJPSw_VF_2xnn.c
index b82482b57cba641b778849514a7c47650b9e1fb0..926a8b6bbb67b82cd9b45a90ce749a7c71743e86 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJPSw_VF_2xnn.c
+++ b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJPSw_VF_2xnn.c
@@ -47,8 +47,8 @@
 #include "nbnxn_kernel_simd_2xnn.h"
 
 #define CALC_COUL_EWALD
-/* Use no LJ combination rule */
 #define LJ_POT_SWITCH
+/* Use full LJ combination matrix */
 #define CALC_ENERGIES
 
 #ifdef GMX_NBNXN_SIMD_2XNN