[gmx-users] shell MD
Dr. Vitaly Chaban
vvchaban at gmail.com
Fri Jul 5 12:47:05 CEST 2013
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 ?
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