AMBER Archive (2004)Subject: Re: AMBER: Vlimit problem
From: David A. Case (case_at_scripps.edu)
Date: Thu Jan 08 2004 - 18:31:00 CST
You wrote:
> I have encountered a problem with vlimit when runing the simulation of an
> unmodified control of a 11mer B - DNA with 20 Na+ counterions added and
> waterbox of 10 A in each dimension. I set vlimit=15.0 for the second step
> "dynamics holding the solute fixed",after 1000 steps of steepest descent
> minimization and 4000 steps of conjugate gradient minimization.
You have to heat the system to the final temperature (say 300K) at constant
volume *before* you turn on constant pressure.
Also, please send email to the list as plain text, not as html.
..good luck..dac
--
==================================================================
David A. Case | e-mail: case_at_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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