[gmx-users] Energy minimizations with gmx3.2

Marc Vogt mvogt at es.chem.umass.edu
Mon May 17 15:05:45 CEST 2004


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.

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
> >
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