I am working in sander, will it work for this as well.
> Date: Mon, 19 May 2014 11:35:10 +0200
> From: bhakatsoumendranath.gmail.com
> To: amber.ambermd.org
> Subject: Re: [AMBER] sander restart
>
> It means it left 5000-3050=1950 steps to be completed
> Now in the input file put
>
> min.in
> energy minimization stage 2
> &cntrl
> imin=1, maxcyc=1950, ncyc=2500,
> cut=10.0, ntb=1,
> ntc=1, ntf=1,
> ntpr=10,
> ntr=1,
> restraintmask=':1-500',
> restraint_wt=2.0
> /
>
> suppose your output is min1.out and restrat file is min1.rst then in the
> submission file edit like this
>
> $AMBERHOME/bin/pmemd -O -i min.in -o min2.out -p com_solvated.top -c
> min1.rst -r min2.rst
>
> All d best!!
>
>
> On Mon, May 19, 2014 at 11:25 AM, sammia khatak <saammia_kt.hotmail.com>wrote:
>
> > min.in
> > energy minimization stage 1
> > &cntrl
> > imin=1, maxcyc=5000, ncyc=2500,
> > cut=10.0, ntb=1,
> > ntc=1, ntf=1,
> > ntpr=10,
> > ntr=1,
> > restraintmask=':1-500',
> > restraint_wt=2.0
> > /
> > In min.out it shows last run as 3050 where should i bring changes in order
> > to implement your suggestion.
> >
> >
> > > Date: Mon, 19 May 2014 09:28:58 +0200
> > > From: bhakatsoumendranath.gmail.com
> > > To: amber.ambermd.org
> > > Subject: Re: [AMBER] sander restart
> > >
> > > use the restart file generated and check in how many steps the md or
> > > whatever finished. Changed the remaining number of steps in the input and
> > > re-run from the restart file.
> > > All d best!!
> > >
> > >
> > > On Mon, May 19, 2014 at 8:57 AM, sammia khatak <saammia_kt.hotmail.com
> > >wrote:
> > >
> > > > Hello
> > > > Is there a way to restart calculation in sander when it stops due to
> > > > powerout problem from the point where system switched off.
> > > > Thanks
> > > >
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> > >
> > > --
> > > Thanks & Regards;
> > > Soumendranath Bhakat
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>
>
> --
> Thanks & Regards;
> Soumendranath Bhakat
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Received on Mon May 19 2014 - 03:00:03 PDT
