biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ commitdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
| commitdiff |
tree
raw
|
patch
| inline |
side by side
(parent:
2fc0f47
)
Fixed perturbed wall interactions
author
Berk Hess
<hess@kth.se>
Mon, 9 Jun 2014 14:25:57 +0000
(16:25 +0200)
committer
Gerrit Code Review
<gerrit@gerrit.gromacs.org>
Thu, 12 Jun 2014 13:44:56 +0000
(15:44 +0200)
With free-energy calculations, the B-state wall force and potential
were set to zero.
Fixes #1501
Change-Id: Ib53073c19fee19979ade96455b6505001187a2fa
src/mdlib/wall.c
patch
|
blob
|
history
diff --git
a/src/mdlib/wall.c
b/src/mdlib/wall.c
index 3c0b904622393ff0554c014dd764c84f09ced18a..a9c2bec98fb8b8dcb8017e369ef680622ab8f6ea 100644
(file)
--- a/
src/mdlib/wall.c
+++ b/
src/mdlib/wall.c
@@
-162,7
+162,7
@@
real do_walls(t_inputrec *ir, t_forcerec *fr, matrix box, t_mdatoms *md,
}
else
{
- lamfac =
0
;
+ lamfac =
lambda
;
type = md->typeB;
}
}