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Implemented LJ-PME nbnxn kernels
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
nbnxn_kernels
/
simd_2xnn
/
nbnxn_kernel_ElecRF_VdwLJ_VgrpF_2xnn.c
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_VgrpF_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_VgrpF_2xnn.c
index ebe2a88d1c50ce7619f6e9e60710f0c4e73861c4..90b38d626398e97205cefc2c8ac52b4d6129a4cc 100644
(file)
--- a/
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_VgrpF_2xnn.c
+++ b/
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_VgrpF_2xnn.c
@@
-47,7
+47,8
@@
#include "nbnxn_kernel_simd_2xnn.h"
#define CALC_COUL_RF
-/* Use no LJ combination rule */
+#define LJ_CUT
+/* Use full LJ combination matrix */
#define CALC_ENERGIES
#define ENERGY_GROUPS