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
> > >
> > > _______________________________________________
> > > AMBER mailing list
> > > AMBER.ambermd.org
> > > http://lists.ambermd.org/mailman/listinfo/amber
> > >
> >
> >
> >
> > --
> > Thanks & Regards;
> > Soumendranath Bhakat
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Thanks & Regards;
Soumendranath Bhakat
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Received on Mon May 19 2014 - 03:00:02 PDT
