[gmx-users] md continuation

Mark Abraham mark.j.abraham at gmail.com
Wed May 17 13:01:16 CEST 2017


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
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>


More information about the gromacs.org_gmx-users mailing list