Implemented LJ-PME nbnxn kernels

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_kernels / simd_2xnn / nbnxn_kernel_ElecQSTab_VdwLJPSw_VgrpF_2xnn.c

diff --git a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJPSw_VgrpF_2xnn.c b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJPSw_VgrpF_2xnn.c
index 05999b60d6cb21996574ae5aa0c0ef74cfafdb59..c10f52cad3c71a720ee9065ce273822e68c06b97 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJPSw_VgrpF_2xnn.c
+++ b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJPSw_VgrpF_2xnn.c
@@ -47,8 +47,8 @@
 #include "nbnxn_kernel_simd_2xnn.h"
 
 #define CALC_COUL_TAB
-/* Use no LJ combination rule */
 #define LJ_POT_SWITCH
+/* Use full LJ combination matrix */
 #define CALC_ENERGIES
 #define ENERGY_GROUPS