Re: AMBER: vlimit?

From: David A. Case <case.scripps.edu>
Date: Fri, 26 Dec 2003 10:18:16 -0800

On Tue, Dec 23, 2003, Ryan Ye wrote:

> I tried to use gradual warming and a larger value of
> taup but it still gave me similar results. This is one
> of the md_ntr.in files I tried:

You are only accepting pieces of the advice I gave before. You need
to heat to 300K or so at constant volume, _before_ going to constant
pressure. Always set irest=1 for every run after the very first one.
And, try reducing the force constant on your restraints (ntr=1) by about
two orders of magnitude.

...good luck...dac 


-- 
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David A. Case                     |  e-mail:      case.scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
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10550 N. Torrey Pines Rd.         |  home page:                   
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Received on Wed Jan 14 2004 - 15:53:12 PST
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