For 100 ns (or other any time scale), you have to change nstlim flag.
It is worthwhile you revise your tutorials and go through few basic
chapters in the manual.
On Tuesday, July 9, 2019, Charu Sharma (JRF) <charu.sharma.lnmiit.ac.in>
wrote:
> I have done all the tutorials but for 100 ns simulation which flag I have
> to change? It cannot be same so what are the steps
>
> ---------- Forwarded message ---------
> From: Roitberg,Adrian E <roitberg.ufl.edu>
> Date: Tue, Jul 9, 2019, 16:37
> Subject: Re: [AMBER] Fwd:
> To: AMBER Mailing List <amber.ambermd.org>
>
>
> Hi. Have you done the tutorials? You need to. All answers are there.
>
> On Jul 9, 2019 1:03 PM, "Charu Sharma (JRF)" <charu.sharma.lnmiit.ac.in>
> wrote:
> Can you further elaborate this?
>
> On Tue, Jul 9, 2019, 14:29 Bill Ross <ross.cgl.ucsf.edu> wrote:
>
> > > how to perform md simulation for 100 ns?
> >
> > In multiple runs that are short enough that you won't mind if you have
> > to do one over because of a power failure.
> >
> > You also should consider the computer time it would take, and whether
> > sampling with multiple runs from different starting points may give a
> > more useful answer.
> >
> > Bill
> >
> > On 7/9/19 1:08 AM, Charu Sharma (JRF) wrote:
> > > ---------- Forwarded message ---------
> > > From: KARISHMA SHARMA <18pph003.lnmiit.ac.in>
> > > Date: Tue, Jul 9, 2019, 13:38
> > > Subject:
> > > To: Charu Sharma (JRF) <charu.sharma.lnmiit.ac.in>
> > >
> > >
> > > dear all,
> > > how to perform md simulation for 100 ns?
> > > *KARISHMA SHARMA*
> > > *JRF (JUNIOR RESEARCH FELLOW)*
> > > *PhD SCHOLAR, LNMIIT*
> > > _______________________________________________
> > > AMBER mailing list
> > > AMBER.ambermd.org
> > >
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Best Regards
Elvis Martis
Mumbai.
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Received on Tue Jul 09 2019 - 05:30:02 PDT
