From: Berk Hess <hess@kth.se>
Date: Wed, 8 May 2013 16:07:38 +0000 (+0200)
Subject: fixed incorrect scaling of cos-acceleration viscosity
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=25a78ecb812d56ffc82bb212b1e28c578dd8371f;p=alexxy%2Fgromacs.git

fixed incorrect scaling of cos-acceleration viscosity

The cos-acceleration 1/viscosity output contained an anomalous factor
1/volume. This factor is now removed.
Fixes #1244

Change-Id: I9bf318b4e6557720683d50a0c2e887e306bacc3f
---

diff --git a/src/mdlib/mdebin.c b/src/mdlib/mdebin.c
index 7fdfa7bba4..0bd097945f 100644
--- 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)