[gmx-users] shell MD

[Dr. Vitaly Chaban]

The was a bug report on this error a few years ago,
http://redmine.gromacs.org/issues/332

Can your problem correlate with that discussion, perhaps?




Dr. Vitaly V. Chaban


On Fri, Jul 5, 2013 at 1:58 PM, Sergey <gandalfgray at yandex.ru> wrote:

> In case of MD run. Minimization procedure was successful.
>
> 05.07.2013, 14:48, "Dr. Vitaly Chaban" <vvchaban at gmail.com>:
> > In which case can the determinant not be computed?
> >
> > Dr. Vitaly V. Chaban
> >
> > On Thu, Jul 4, 2013 at 10:53 AM, Sergey <gandalfgray at yandex.ru> wrote:
> >
> >>  Dear users,
> >>
> >>  I'm trying to run MD with SWM4-DP model (data from
> >>  http://virtualchemistry.org), but I always have error:
> >>  "Can not invert matrix, determinant =".
> >>
> >>  I did energy minimization etc. but it don't help...
> >>
> >>  May be someone have complete stuff of files for
> >>  shell MD, including .mdp file ?
> >>
> >>  Sergey
> >>  --
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