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
Merge release-5-0 into master
[alexxy/gromacs.git]
/
src
/
gromacs
/
mdlib
/
nbnxn_search.c
diff --git
a/src/gromacs/mdlib/nbnxn_search.c
b/src/gromacs/mdlib/nbnxn_search.c
index cc70013ba06654b8dacdbc670323aa6369dc2885..e4128ca049b12e804c88883b5217261f86adbab5 100644
(file)
--- a/
src/gromacs/mdlib/nbnxn_search.c
+++ b/
src/gromacs/mdlib/nbnxn_search.c
@@
-3438,7
+3438,6
@@
static void make_fep_list(const nbnxn_search_t nbs,
* Note that the charge has been set to zero,
* but we need to avoid 0/0, as perturbed atoms
* can be on top of each other.
- * (and the LJ parameters have not been zeroed)
*/
nbl->cj[cj_ind].excl &= ~(1U << (i*nbl->na_cj + j));
}