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Merge "fixed incorrect scaling of cos-acceleration viscosity" into release-4-6
author
Christoph Junghans
<junghans@votca.org>
Wed, 15 May 2013 19:53:56 +0000
(21:53 +0200)
committer
Gerrit Code Review
<gerrit@gerrit.gromacs.org>
Wed, 15 May 2013 19:53:56 +0000
(21:53 +0200)
src/mdlib/mdebin.c
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diff --git
a/src/mdlib/mdebin.c
b/src/mdlib/mdebin.c
index 7fdfa7bba462a2e36fe343c8df787529c2cbdd16..0bd097945f2fc1de810db42ada767eb5b2f99c2b 100644
(file)
--- a/
src/mdlib/mdebin.c
+++ b/
src/mdlib/mdebin.c
@@
-1091,7
+1091,7
@@
void upd_mdebin(t_mdebin *md,
add_ebin(md->ebin, md->ivcos, 1, &(ekind->cosacc.vcos), bSum);
/* 1/viscosity, unit 1/(kg m^-1 s^-1) */
tmp = 1/(ekind->cosacc.cos_accel/(ekind->cosacc.vcos*PICO)
- *dens*
vol*
sqr(box[ZZ][ZZ]*NANO/(2*M_PI)));
+ *dens*sqr(box[ZZ][ZZ]*NANO/(2*M_PI)));
add_ebin(md->ebin, md->ivisc, 1, &tmp, bSum);
}
if (md->nE > 1)