[gmx-users] thanks

[David van der Spoel]

On Tue, 2005-02-01 at 22:42 +0530, Jaimin Shah wrote:
> Dear users,
> Your responses have made the going pretty fast.
> My protein rocks!
> How do we make such settings that I can make a 2.5 ns production run and
> then extract a conformation every 500 ps from the MD trajectory?
> 
nstxout = 250000

and/or

nstxtcout = 250000
assuming you have 2 fs timestep.

You may want to save more often.

> Sincerely,
> Jaimin Shah
> Junior Research Fellow
> Dr. Dulal Panda's Laboratory
> School of Biosciences & Bioengineering
> I.I.T. Bombay
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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