you need to provide the error message, preferable the entire sander
output up until
the error about not being able to restart. It's not clear if that input
is one that worked or not.
===================================================================
Carlos L. Simmerling, Ph.D.
Associate Professor Phone: (631) 632-1336
Center for Structural Biology Fax: (631) 632-1555
Stony Brook University Web: http://comp.chem.sunysb.edu/carlos
Stony Brook, NY 11794-5115 E-mail: carlos.simmerling.stonybrook.edu
===================================================================
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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Received on Tue Nov 23 2004 - 12:53:01 PST
