[gmx-users] Extending simulations

[Chandan Choudhury]

Hi Soumya,

I think you also need to mention -cpi state.cpt flag in the tpbconv command.

Chandan

On Mon, Dec 21, 2015 at 9:00 AM, Soumya Lipsa Rath <soumyalipsabt at gmail.com>
wrote:

> Dear Gromacs users,
>
> I am trying to extend my simulation for 200ns by using:
>
> tpbconv_mpi -s topol.tpr -extend 200000 -o topol2.tpr
> mdrun_mpi -s topol2.tpr -cpi state.cpt -append -maxwarn 5 >&
> grompp_output.log
>
> However, my simulation has only extended for 50ns. Am I doing something
> wrong?
>
> Thanks,
>
> Soumya
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-- 

Chandan Kumar Choudhury
National Chemical Laboratory, Pune
India

*"All work and no play makes Jack a dull boy...”*