[gmx-users] Extending MD simulation
drrahulsuresh at gmail.com
Mon Apr 1 12:39:32 CEST 2019
On Mon, Apr 1, 2019 at 3:31 PM Shan Jayasinghe <shanjayasinghe2011 at gmail.com>
> Dear Gromacs Users,
> Initially, I did my simulation for 50 ns using Gromacs 2016.3 version and
> now I want to extend my simulation for another 50 ns. At the same time I
> want to change output control parameters (nstxout and nstxtcout) in the mdp
> file. I would like to know two things.
> 1) What parameters do I need to change in the mdp file to continue the
> simulation from 50 ns?
*I suggest to do this post-simulation using gmx trjconv*
> 2) How do I use grompp and mdrun commands to continue the MD simulation?
*gmx convert-tpr -s previous.tpr -extend timetoextendby -o next.tpr
gmx mdrun -s next.tpr -cpi state.cpt*
> Can anyone help me?
> Thank you.
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