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Implemented LJ-PME nbnxn kernels
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
nbnxn_kernels
/
simd_2xnn
/
nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF_2xnn.c
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF_2xnn.c
index ab06e42f5e174504ab43e22396d8308e0f17fd15..2077c6dd0562802fec8e2205cfb378aecef09bb8 100644
(file)
--- a/
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF_2xnn.c
+++ b/
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJFSw_VgrpF_2xnn.c
@@
-48,8
+48,8
@@
#define CALC_COUL_TAB
#define VDW_CUTOFF_CHECK /* Use twin-range cut-off */
-/* Use no LJ combination rule */
#define LJ_FORCE_SWITCH
+/* Use full LJ combination matrix */
#define CALC_ENERGIES
#define ENERGY_GROUPS