[gmx-users] Extending a program

[RAHUL SURESH]

Okay

In case I need to extend another 50ns should change mdp?



On Thu, 23 Feb 2017 at 3:21 PM, Tasneem Kausar <tasneemkausar12 at gmail.com>
wrote:

> 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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-- 
*Regards,*
*Rahul Suresh*
*Research Scholar*
*Bharathiar University*
*Coimbatore*