[gmx-users] Extending a program

[Tasneem Kausar]

If you have state.cpt file from the previous simulation, on extending the
simulation -cpi state.cpt will serve to read the last coordinate of your
previous simulation.
 Use this command
gmx mdrun -v -deffnm extend.tpr -cpi state.cpt

On Thu, Feb 23, 2017 at 12:24 PM, RAHUL SURESH <drrahulsuresh at gmail.com>
wrote:

> dear Amir
> it is mandatory to change the mdp file?
>
> And what change should i do in that?
>
> On Thu, Feb 23, 2017 at 12:20 PM, Amir Zeb <zebamir85 at gmail.com> wrote:
>
> > Hello Rahul,
> >
> > Just extend the simulation time in mdp file and repeat the same commands
> as
> > you done for early 100 ns.
> >
> > Best!
> >
> > On Wed, Feb 22, 2017 at 10:47 PM, RAHUL SURESH <drrahulsuresh at gmail.com>
> > wrote:
> >
> > > I have a 100ns simulated file.(md.xtc) I need to extend to another 100
> > ns.
> > >
> > > do i need to make any change to mdp file.?
> > >
> > > I used the command
> > >
> > >
> > >
> > > *gmx convert-tpr -s md.xtc -extend 100000 -o extend.tpr*
> > >
> > > *gmx mdrun -v -deffnm extend.tpr*
> > >
> > >
> > > --
> > > *Regards,*
> > > *Rahul Suresh*
> > > *Research Scholar*
> > > *Bharathiar University*
> > > *Coimbatore*
> > > --
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>
> --
> *Regards,*
> *Rahul Suresh*
> *Research Scholar*
> *Bharathiar University*
> *Coimbatore*
> --
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