[gmx-users] Continue simulation from the specific time

[Dr. Vitaly Chaban]

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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