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removed initial temperature with OpenMM, fixes #757
author
Berk Hess
<hess@kth.se>
Mon, 5 Mar 2012 10:43:48 +0000
(11:43 +0100)
committer
Berk Hess
<hess@kth.se>
Mon, 5 Mar 2012 10:43:48 +0000
(11:43 +0100)
Change-Id: Ifc661ce3ece3dfcd2e4bad862392b96d64e70c18
src/kernel/md_openmm.c
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diff --git
a/src/kernel/md_openmm.c
b/src/kernel/md_openmm.c
index bbc9d1d2dbcdc8803b5527d6e4798b775f3f3eb6..8adad4d4458fb941f5ca1c3e933a937ff207bd22 100644
(file)
--- a/
src/kernel/md_openmm.c
+++ b/
src/kernel/md_openmm.c
@@
-300,7
+300,6
@@
double do_md_openmm(FILE *fplog,t_commrec *cr,int nfile,const t_filenm fnm[],
if (MASTER(cr))
{
char tbuf[20];
- fprintf(fplog,"Initial temperature: %g K\n",enerd->term[F_TEMP]);
fprintf(stderr,"starting mdrun '%s'\n",
*(top_global->name));
if (ir->nsteps >= 0)