Implemented LJ-PME nbnxn kernels

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_kernels / simd_4xn / nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_4xn.c

diff --git a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_4xn.c b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_4xn.c
index c66d8108fa29c52f749894f0aa0c08c2a45a1ebe..eea95fb0bddd4da3bf4d123bf64961c64f25fd0d 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_4xn.c
+++ b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_F_4xn.c
@@ -48,7 +48,8 @@
 
 #define CALC_COUL_TAB
 #define VDW_CUTOFF_CHECK /* Use twin-range cut-off */
-/* Use no LJ combination rule */
+#define LJ_CUT
+/* Use full LJ combination matrix */
 /* Will not calculate energies */
 
 #ifdef GMX_NBNXN_SIMD_4XN