[gmx-users] Energy minimizations with gmx3.2

[David van der Spoel]

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
> > >
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-- 
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
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