[gmx-users] extending the simulation

[Mark Abraham]

Hi,

The tpr directs a run for a number of steps until 2ns, but the point from
which it starts is overridden by your -cpi file. Back your files up, and
try it.

Mark

On Wed, 1 Feb 2017 12:43 chemocev marker <jirivitali at gmail.com> wrote:

> Hi
> I have finished the 1000 ps simulation and i check the system is still not
> stabilized and I want to run 1000 ps simulation on the previous system.
>
> is it oaky to used it like this
>
> $ gmx convert-tpr -s md_0_1.tpr -extend *1000* -o md_0_1_b.tpr
> $ gmx mdrun -s md_0_1_b.tpr -cpi md_0_1.cpt
>
> but the problem is now it will run 2ns rather 1 ns more, how to run
> extra 1ns on the previous 1ns completed simulation.
>
> best
>
> J. Vitali
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