[gmx-users] Continue simulation from the specific time

[Андрей Гончар]

Thanks!


2013/5/29 Dr. Vitaly Chaban <vvchaban at gmail.com>

> If the frame was saved to the trajectory file, just extract it with
>
> trjconv -dump $timeframe -o conf.gro
>
> and continue your MD.
>
> No need for any additional energy minimizations, of course.
>
> Dr. Vitaly Chaban
>
>
>
>
>
>
> On Wed, May 29, 2013 at 12:45 PM, Андрей Гончар <gontchar at gmail.com>
> wrote:
>
> > Hello, I've got a question. Is there a way to continue MD simulation, not
> > from last state but from specific time of MD? Say we have made a MD, have
> > analysed it and have found an interresting molecule conformation at
> > specific frame. Can we continue from this point or we should extract this
> > frame, make all minimisations etc.?
> >
> > --
> > Andrew Gonchar
> > Андрей Гончар
> > --
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-- 
Andrew Gonchar
Андрей Гончар