From 6c4f077c1616360aa124cc1400608815e1ec01b0 Mon Sep 17 00:00:00 2001 From: Rossen Apostolov Date: Sat, 25 Sep 2010 21:59:20 +0200 Subject: [PATCH] Reverted changes to md_openmm.c, get rid of 'nan' in averages. --- src/kernel/md_openmm.c | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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); -- 2.22.0