AMBER Archive (2004)

Subject: RE: AMBER: restart calculation

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Tue Nov 23 2004 - 12:02:12 CST

For restarts with the velocities you need to set irest=1 and ntx=5.

All the best
Ross

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|\oss Walker

| Department of Molecular Biology TPC15 |
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> -----Original Message-----
> From: owner-amber_at_scripps.edu
> [mailto:owner-amber_at_scripps.edu] On Behalf Of tang kwa
> Sent: 23 November 2004 02:31
> To: amber_at_scripps.edu
> Subject: AMBER: restart calculation
>
> 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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