As far as I know, there is no flag for the number of MC steps since defining
ntcnstph will set how often both MC and MD steps are done. I do not believe
there is any way to do successive MC steps. The most frequent that you can
do MC steps is to set ntcnstph to 1, meaning that you will perform a MD
step, then a MC step, then a MD step, and so on. Setting ntcnstph to a
number *n*, means that you will do *n* MD steps, followed by a single MC
step, followed by *n* MD steps again, then another single MC step, and so
on.
I hope that helps clear things up.
-Bill
On Thu, Jul 1, 2010 at 2:53 AM, nicholus bhattacharjee <
nicholusbhattacharjee.gmail.com> wrote:
> Dear Bill,
> Thank you. But how do we specify the number of MC steps ie which
> flag is used for this?
>
> On Wed, Jun 30, 2010 at 7:20 PM, Bill Miller III <brmilleriii.gmail.com
> >wrote:
>
> > ntcnstph is the number of MD steps between each MC step.
> >
> > -Bill
> >
> > On Wed, Jun 30, 2010 at 1:37 AM, nicholus bhattacharjee <
> > nicholusbhattacharjee.gmail.com> wrote:
> >
> > > Dear community,
> > > I have some query with the input file (.in)
> for
> > > constant pH MD simulation. The *ntcnstph* flag is for the number of MC
> > > steps
> > > or the number of MD steps after which MC is run? If it is the former
> then
> > > which flag specifies the number of MD steps after which MC steps will
> > > follow? The answer to these questions are not very much clear from the
> > > manual. Thank you in advance.
> > >
> > > --
> > > Nicholus Bhattacharjee
> > > PhD Scholar
> > > Department of Chemistry
> > > University of Delhi
> > > Delhi-110007 (INDIA)
> > > Phone: 9873098743(M)
> > > _______________________________________________
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> > >
> >
> >
> >
> > --
> > Bill Miller III
> > Quantum Theory Project,
> > University of Florida
> > Ph.D. Graduate Student
> > 352-392-6715
> > _______________________________________________
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
>
> --
> Nicholus Bhattacharjee
> PhD Scholar
> Department of Chemistry
> University of Delhi
> Delhi-110007 (INDIA)
> Phone: 9873098743(M)
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-6715
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Received on Thu Jul 01 2010 - 07:00:06 PDT
