On Wed, Aug 15, 2012 at 8:00 AM, David A Case <case.biomaps.rutgers.edu>wrote:
> On Wed, Aug 15, 2012, Zalikha Ibrahim wrote:
> >
> > I have previously minimized the system that I currently work on and now
> > I am trying to perform heating. The parameters are as below:Â
> >
> > MD simulation heating the protein
> > &cntrl
> > imin=0, irest=1, ntx=5,
>
> Don't use irest=1 here: A "restart" is a continuation from a preivous MD
> run.
> As you have discovered, it won't work from a previous minimization run.
> Set
> irest=0 for the first MD run, then irest=1 for subsequent MD runs.
>
And set ntx=1 (since ntx=5 indicates velocities are present). This is
discussed in the manual, as well.
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed Aug 15 2012 - 06:30:03 PDT
