[gmx-users] shell MD

[Sergey]

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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