Implemented LJ-PME nbnxn kernels

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_kernels / simd_2xnn / nbnxn_kernel_ElecRF_VdwLJPSw_VF_2xnn.c

diff --git a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJPSw_VF_2xnn.c b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJPSw_VF_2xnn.c
index f79dc11822d27fbb428fdc5206259f6d3a36a8be..ccb52a8b1f4e891efb0d97cd337a4a672e52d116 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJPSw_VF_2xnn.c
+++ b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJPSw_VF_2xnn.c
@@ -47,8 +47,8 @@
 #include "nbnxn_kernel_simd_2xnn.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_2XNN