Implemented LJ-PME nbnxn kernels

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_kernels / simd_4xn / nbnxn_kernel_ElecEw_VdwLJ_VgrpF_4xn.c

diff --git a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEw_VdwLJ_VgrpF_4xn.c b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEw_VdwLJ_VgrpF_4xn.c
index 5243174ea87d033de31aff4af7cc62f39d7c289c..71c5db2ba53934e6d1fb5bc8a4c9405ee1c1e7d9 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEw_VdwLJ_VgrpF_4xn.c
+++ b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEw_VdwLJ_VgrpF_4xn.c
@@ -47,7 +47,8 @@
 #include "nbnxn_kernel_simd_4xn.h"
 
 #define CALC_COUL_EWALD
-/* Use no LJ combination rule */
+#define LJ_CUT
+/* Use full LJ combination matrix */
 #define CALC_ENERGIES
 #define ENERGY_GROUPS