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
Received on Mon May 19 2014 - 02:30:04 PDT
