[gmx-users] shell MD

[Sergey]

Possibly, can :)
I will have to run shell MD in NAMD, though it will be slower a bit.
Seemingly, only Vitaly see my problem :).


05.07.2013, 16:31, "Dr. Vitaly Chaban" <vvchaban at gmail.com>:
> 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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