[gmx-users] md continuation
tasneemkausar12 at gmail.com
Wed May 17 13:11:03 CEST 2017
see command gmx convert-tpr
On Wed, May 17, 2017 at 3:22 PM, 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
> 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
> 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