[gmx-users] How to extend simulation?

[Mark Abraham]

Hi,

Back up your files and try it :-) You will see that mdrun refuses to append
if you change -deffnm. So either don't append or don't change the name.

Mark

On Mon, Apr 3, 2017 at 8:09 PM ZHANG Cheng <272699575 at qq.com> wrote:

> (Following Justin's suggestion)
>
>
> Dear Gromacs Researchers,
> My old.mdp only sets 10 ns of simulation. Now it has finished, and I want
> to extend it to 100 ns.
>
>
> As shown on
> http://www.gromacs.org/Documentation/How-tos/Extending_Simulations
>
>
> Should I use the following two lines of code for the files in the same
> folder?
> If the "deffnm" is set correctly?
> But in this case, will the new simulation still only have 10 ns?
>
>
> convert-tpr -s previous.tpr -extend timetoextendby -o next.tpr
> gmx mdrun -deffnm next -cpi previous.cpt
>
>
>
> Thank you.
>
>
> Yours sincerely
> Cheng
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