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Implemented LJ-PME nbnxn kernels
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
nbnxn_kernels
/
simd_4xn
/
nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_4xn.c
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_4xn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_4xn.c
index 0535579306e01eba0a15f08a6d58d7c057a4c17f..eafdb1615a0a7804835f164992866422db675929 100644
(file)
--- a/
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_4xn.c
+++ b/
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecQSTab_VdwLJ_VgrpF_4xn.c
@@
-47,7
+47,8
@@
#include "nbnxn_kernel_simd_4xn.h"
#define CALC_COUL_TAB
-/* Use no LJ combination rule */
+#define LJ_CUT
+/* Use full LJ combination matrix */
#define CALC_ENERGIES
#define ENERGY_GROUPS