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
Remove forcerec and inputrec from ewald_LRcorrection
[alexxy/gromacs.git]
/
src
/
gromacs
/
ewald
/
ewald.cpp
diff --git
a/src/gromacs/ewald/ewald.cpp
b/src/gromacs/ewald/ewald.cpp
index b13e3e7c365e51a1673600236c774400464fb15f..4d04a4f512e059beaefc8dcd1fa39a5240b94c67 100644
(file)
--- a/
src/gromacs/ewald/ewald.cpp
+++ b/
src/gromacs/ewald/ewald.cpp
@@
-163,7
+163,7
@@
real do_ewald(const t_inputrec& ir,
/* Scale box with Ewald wall factor */
matrix scaledBox;
- EwaldBoxZScaler boxScaler(i
r
);
+ EwaldBoxZScaler boxScaler(i
nputrecPbcXY2Walls(&ir), ir.wall_ewald_zfac
);
boxScaler.scaleBox(box, scaledBox);
rvec boxDiag;