Implemented LJ-PME nbnxn kernels

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_kernels / simd_2xnn / nbnxn_kernel_ElecEw_VdwLJ_F_2xnn.c

diff --git a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJ_F_2xnn.c b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJ_F_2xnn.c
index ddec21cc08562792ae903d30e6374a23cd5e0582..68aa2b3963efbc73aa2e62e6bae58ea96971cf7c 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJ_F_2xnn.c
+++ b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecEw_VdwLJ_F_2xnn.c
@@ -47,7 +47,8 @@
 #include "nbnxn_kernel_simd_2xnn.h"
 
 #define CALC_COUL_EWALD
-/* Use no LJ combination rule */
+#define LJ_CUT
+/* Use full LJ combination matrix */
 /* Will not calculate energies */
 
 #ifdef GMX_NBNXN_SIMD_2XNN