--- Tomas Linhart <linht0am.karlov.mff.cuni.cz> wrote:
> You have to set variables ntx, irest (and maybe ntrx
> and init).
another problem, I have to perfrom the next step by
using the file.restrt to be a coordinate file. So I
have set ntx=1 and irest = 0. However I cannot perform
the simulation from this.
regards,
TK
>
> On Tue, Nov 23, 2004 at 02:31:22AM -0800, tang kwa
> wrote:
> > Dear all,
> >
> > I have performed simulation of NaCl in water box.
> I
> > have a problem when I restarted my simulation. If
> the
> > restart file is contained the velocity, I cannot
> > restart the next step. However I can use all the
> > inputs performing the simulation with the inpcrd
> file.
> >
> >
> >
> ---------------------------------------------------
> > Here I give you one of my input.
> >
> > &cntrl
> >
> > ntpr = 500, ntwx = 500,
> >
> > ntf = 2, ntb = 2, ntp = 1,
> > ntc = 2, ntt = 1, tol = 0.00001,
> > taup = 0.5, tautp = 0.5,
> > cut = 14.0, nsnb = 10,
> >
> > nstlim = 15000, dt = 0.002,
> > temp0 = 298.0, tempi = 298.0,
> >
> > &end
> >
> ---------------------------------------------------
> >
> > could you please give me suggesstion?
> >
> > regards,
> > TK
> >
> >
> >
> >
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>
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Received on Tue Nov 23 2004 - 11:53:00 PST
