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Implemented LJ-PME nbnxn kernels
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
nbnxn_kernels
/
simd_4xn
/
nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_4xn.c
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_4xn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_4xn.c
index d4ddce8cc7264d43b060b56df9023a2c48a73810..6da840273a958250d095b61c50a8cbeee7cff411 100644
(file)
--- a/
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_4xn.c
+++ b/
src/gromacs/mdlib/nbnxn_kernels/simd_4xn/nbnxn_kernel_ElecEwTwinCut_VdwLJCombLB_F_4xn.c
@@
-48,6
+48,7
@@
#define CALC_COUL_EWALD
#define VDW_CUTOFF_CHECK /* Use twin-range cut-off */
+#define LJ_CUT
#define LJ_COMB_LB
/* Will not calculate energies */