biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
| inline |
side by side
Implemented LJ-PME nbnxn kernels
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
nbnxn_kernels
/
simd_2xnn
/
nbnxn_kernel_ElecRF_VdwLJ_F_2xnn.c
diff --git
a/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_F_2xnn.c
b/src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_F_2xnn.c
index a97714cb7249f8c2d052c8a01456db022421f536..9eec2b30325c836140bb60cffdfe1db11b5ac6a3 100644
(file)
--- a/
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_F_2xnn.c
+++ b/
src/gromacs/mdlib/nbnxn_kernels/simd_2xnn/nbnxn_kernel_ElecRF_VdwLJ_F_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 */
/* Will not calculate energies */
#ifdef GMX_NBNXN_SIMD_2XNN