Implemented LJ-PME nbnxn kernels

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_kernels / simd_4xn / nbnxn_kernel_ElecRF_VdwLJPSw_VF_4xn.c

diff --git a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecRF_VdwLJPSw_VF_4xn.c b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecRF_VdwLJPSw_VF_4xn.c
index 1f042488e11fc1bde96752cb4bbdc6207e663884..2a11985b2f539fc10124e07bc22a4edc5a56e3d4 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecRF_VdwLJPSw_VF_4xn.c
+++ b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecRF_VdwLJPSw_VF_4xn.c
@@ -47,8 +47,8 @@
 #include "nbnxn_kernel_simd_4xn.h"
 
 #define CALC_COUL_RF
-/* Use no LJ combination rule */
 #define LJ_POT_SWITCH
+/* Use full LJ combination matrix */
 #define CALC_ENERGIES
 
 #ifdef GMX_NBNXN_SIMD_4XN