On Mon, Dec 22, 2003, Jiri Matousek wrote:
> I am using PMF method in gibbs with TI (CF). I am trying to find how
> many steps is necessary for sampling (after quite long equilibration
> (500ps)). I think it will be clear from chart <dV/d_lam> vs ps (of
> sampling).
> Is there any simple way how to get values of <dV/d_lam> during
> calculation (window)? I have isande=1, but this gives me <dV/d_lam> only
> after each window.
>
This is just a guess (since I don't use gibbs anymore): can you use a larger
number of smaller "windows"? That way you could get the <dV/d_lam> values
at a finer grain of time resolution.
...good luck...dac
--
==================================================================
David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Wed Jan 14 2004 - 15:53:12 PST