Implemented LJ-PME nbnxn kernels

[alexxy/gromacs.git] / src / gromacs / mdlib / nbnxn_kernels / simd_4xn / nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_4xn.c

diff --git a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_4xn.c b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_4xn.c
index e2d9c53fbe2fea6180221a2f45ef586628d270e0..f347e81186bad820f96e9bd244d28600a16fd9db 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_4xn.c
+++ b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJ_VgrpF_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 */
 #define CALC_ENERGIES
 #define ENERGY_GROUPS