AMBER Archive (2003)

Subject: Re: inter & intra-molecular interaction energies

From: David A. Case (case_at_scripps.edu)
Date: Thu Feb 13 2003 - 17:21:15 CST

On Thu, Feb 13, 2003, Tian-Xiang Xiang wrote:
>
> I have simulated a peptide in a box of solvent molecules using Sander. I
> need to know the intra-molecular Interaction of the peptide and the
> inter-molecular interaction of the peptide with surrounding solvents. What
> is the best program to do this? The only program I know that might be able
> to do this is
>
> ???Anal???, but I don???t have an example input file that I can modify to my
> need. The manual is pretty hard to follow.
>

There are sample anal input files in $AMBERHOME/test/vac_rna. Maybe those
will help. Don't be afraid to do some trial and error.

..good luck...dac 

-- 

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