From: Jeffrey Potoff (jpotoff_at_chem1.eng.wayne.edu)
Date: Wed Nov 24 2010 - 15:21:48 CST
Sometimes you need to run a few thousand steps with a small timestep
(0.1-0.5 fs) to get your system settled down before you can use a 2 fs
On 11/24/2010 11:00 AM, wenchangyu2006_at_gmail.com wrote:
> ght after namd finished startup and going to run, the error of "Atoms
> moving too fast" appeared.
> I checked the possible reasons according to the page
> http://www.ks.uiuc.edu/Research/namd/wiki/index.cgi?NamdTroubleshooting and
> also some information online. .pdb and .psf file are looking good and
> there is no long bond. Boundary condition is also ok. Then I've no
> idea what I still have to check to solve this annoying problem. Could
> somebody help me out? Thanks a lot.
-- ====================================================================== Jeffrey J. Potoff jpotoff_at_chem1.eng.wayne.edu Associate Professor Wayne State University Department of Chemical Engineering and Materials Science 5050 Anthony Wayne Dr Phone:(313)577-9357 Detroit, MI 48202 Fax: (313)578-5815 http://potoff1.eng.wayne.edu ======================================================================
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