From: Rossen Apostolov <rossen@cbr.su.se>
Date: Sat, 25 Sep 2010 19:59:20 +0000 (+0200)
Subject: Reverted changes to md_openmm.c, get rid of 'nan' in averages.
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=6c4f077c1616360aa124cc1400608815e1ec01b0;p=alexxy%2Fgromacs.git

Reverted changes to md_openmm.c, get rid of 'nan' in averages.
---

diff --git a/src/kernel/md_openmm.c b/src/kernel/md_openmm.c
index 808f264259..70fb1652b3 100644
--- a/src/kernel/md_openmm.c
+++ b/src/kernel/md_openmm.c
@@ -526,7 +526,7 @@ double do_md_openmm(FILE *fplog,t_commrec *cr,int nfile,const t_filenm fnm[],
 
             openmm_copy_state(openmmData, state, &t, f, enerd, bX, bV, bF, do_ene);
 
-            upd_mdebin(mdebin,FALSE,FALSE,
+            upd_mdebin(mdebin,FALSE,TRUE,
                        t,mdatoms->tmass,enerd,state,lastbox,
                        shake_vir,force_vir,total_vir,pres,
                        ekind,mu_tot,constr);