AMBER Archive (2005)

Subject: Re: AMBER: igb=10 some vdW terms disappear?

From: Ray Luo (rluo_at_uci.edu)
Date: Mon Mar 21 2005 - 11:15:24 CST

Dave,

Could you email me all input/data files so I can reproduce your problem
with igb=10?

Best,
Ray

Wells, David H wrote:

> Web Bug from MailScannerWebBug
>
> In a system with 86 explicit chloroform molecules solvating a simple
> organic molecule (c8h13n1o2) and a water molecule running md with
> igb=10 I find chloroform molecules "penetrating" the organic molecule
> as though van der Waals terms were being ignored. Simply changing
> igb=10 to igb=0 eliminates the problem.
>
>
>
> The unit checks out cleanly with xLeap prior to saving parm & coord files.
>
>
>
> amber8/linux redhat enterprise/dell pc
>
>
>
> Any thoughts, ideas or suggestions would be welcome.
>
>
>
>
>
> Dave Wells
>
> Imperial College London
> 

-- 
====================================================
Ray Luo, Ph.D.
Department of Molecular Biology and Biochemistry
University of California, Irvine, CA 92697-3900
Office: (949)824-9528         Lab: (949)824-9562
Fax: (949)824-8551          e-mail: rluo_at_uci.edu
Home page: http://rayl0.bio.uci.edu/rayl/
====================================================

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