[gmx-users] Extending a program

[Tasneem Kausar]

No its not needed.
gmx convert-tpr will serve the perpose. In -extend option you can specify
the extension (50ns/100ns).

On Thu, Feb 23, 2017 at 4:33 PM, RAHUL SURESH <drrahulsuresh at gmail.com>
wrote:

> 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*
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