[gmx-users] md continuation

[Mark Abraham]

Hi,

You need a new .tpr with a larger number of steps, by using the -extend
option of whichever tool (tpbconv or gmx convert-tpr) is in the GROMACS
version you're using (which is a really useful thing to mention when asking
for help...)

Mark

On Wed, May 17, 2017 at 11:53 AM Kashif <kashifzamir180.mk at gmail.com> wrote:

> I have already run my 20 ns md simulation of my protein. The log file is
> showing completion of my 20 ns data. I have also done analysis by using
> trjconv command and g_rms.
> Now I want to increase my simulation at least for 20 ns more and make my
> data of protein simulation for 40 ns. Kindly help for continuation of my
> simulation. I have used this command but it did not help and shows error.
> command:   mdrun -deffnm md_0_1 -cpi md_0_1.cpt -append
>
> error:
> NOTE: 23 % of the run time was spent communicating energies,
>       you might want to use the -gcom option of mdrun
>
>                      Core t (s)    Wall t (s)        (%)
>        Time:       25.000        2.843         879.2
>                       (ns/day)        (hour/ns)
> Performance:        0.061      394.912
> Finished mdrun on node 0 Sat Apr 29 11:46:36 2017
>
> regards
> kashif
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