Implemented LJ-PME nbnxn kernels

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_kernels / simd_2xnn / nbnxn_kernel_ElecQSTab_VdwLJ_VF_2xnn.c

diff --git a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJ_VF_2xnn.c b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJ_VF_2xnn.c
index a09db67a2e0157363e43a40904f7e0b9c671af76..a996b1a88595328199f21a56a48af87f96e39d8d 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJ_VF_2xnn.c
+++ b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTab_VdwLJ_VF_2xnn.c
@@ -47,7 +47,8 @@
 #include "nbnxn_kernel_simd_2xnn.h"
 
 #define CALC_COUL_TAB
-/* Use no LJ combination rule */
+#define LJ_CUT
+/* Use full LJ combination matrix */
 #define CALC_ENERGIES
 
 #ifdef GMX_NBNXN_SIMD_2XNN