[gmx-users] Continue simulation from the specific time

[Dr. Vitaly Chaban]

Aside from original question, you will probably want to initialize
velocities (gen_vel) in order to evolve a different trajectory rather than
repeating previous one.

Dr. Vitaly Chaban






On Wed, May 29, 2013 at 1:00 PM, Dr. Vitaly Chaban <vvchaban at gmail.com>wrote:

> 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
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> 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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