AMBER Archive (2003)

Subject: Re: Fluorine atom type in mm_pbsa?

From: David A. Case (case_at_scripps.edu)
Date: Tue May 20 2003 - 09:30:53 CDT

On Mon, May 19, 2003, Lishan Yao wrote:

> I have a quick question. How can I make mm_pbsa identify Fluorine atom?

The mm_pbsa script doesn't know anything about atom identities...that is
all contained in the prmtop files. It sounds like you have encountered
some problem, but you don't say what you did, or what the error message
was. MM-PBSA is a "driver" script that calls many programs, and one of
which might have a problem, depending on what you did. So, we would need
(a lot) more information to be of any help.

..regards...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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