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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>
--
Nicholus Bhattacharjee
PhD Scholar
Department of Chemistry
University of Delhi
Delhi-110007 (INDIA)
Phone: 9873098743(M)
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Received on Thu Jul 01 2010 - 00:00:03 PDT
