[gmx-users] Energy minimizations with gmx3.2

David van der Spoel spoel at xray.bmc.uu.se
Mon May 17 15:20:42 CEST 2004


On Mon, 2004-05-17 at 15:05, Marc Vogt wrote:
> I had the same problem using DFLEX_SPC.  Never could resolve it
> along with a restart problem.  Both in 3.2.1. 
> Consequently, I'm still using 3.1.4.
Have you tried
define = -DFLEXIBLE
constraints = none
> 
> Marc
> 
> > 
> > Which water model you use?
> > I encountered the same problem when using TIP4P.
> > 
> > Tanos wrote:
> > 
> > >    Hi folks,
> > >    Since I started to use gmx 3.2 my energy minimizations stopped to 
> > > converge to emtol. All of them have converged to the machine precision 
> > > !!!!!! Is that happening to someone else ??? If ss, does someone knows 
> > > the reason ?????
> > >    Thanks in advance.
> > >    Tanos C. C. Franca - IME
> > >    Rio de Janeiro - RJ
> > >    Brazil
> > >
> > > _______________________________________________
> > > gmx-users mailing list
> > > gmx-users at gromacs.org
> > > http://www.gromacs.org/mailman/listinfo/gmx-users
> > > Please don't post (un)subscribe requests to the list. Use the www 
> > > interface or send it to gmx-users-request at gromacs.org.
> > >
> > > +++++++++++++++++++++++++++++++++++++++++++
> > > This Mail Was Scanned By Mail-seCure System
> > > at the Tel-Aviv University CC.
> > 
> > 
> > _______________________________________________
> > gmx-users mailing list
> > gmx-users at gromacs.org
> > http://www.gromacs.org/mailman/listinfo/gmx-users
> > Please don't post (un)subscribe requests to the list. Use the 
> > www interface or send it to gmx-users-request at gromacs.org.
> > 
> 
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone:  +46 18 471 4205  fax: +46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++




More information about the gromacs.org_gmx-users mailing list