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Implemented LJ-PME nbnxn kernels
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
nbnxn_kernels
/
simd_2xnn
/
nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_F_2xnn.c
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_F_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_F_2xnn.c
index ec1fac3e2b9f8044fffe684d9059fe2ab4ef22ff..5c89c4fb3bb8909eab4f12c8986157680e768b17 100644
(file)
--- a/
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_F_2xnn.c
+++ b/
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecQSTabTwinCut_VdwLJCombLB_F_2xnn.c
@@
-48,6
+48,7
@@
#define CALC_COUL_TAB
#define VDW_CUTOFF_CHECK /* Use twin-range cut-off */
+#define LJ_CUT
#define LJ_COMB_LB
/* Will not calculate energies */