AMBER Archive (2003)

Subject: Re: GB/SA

From: Robert G. Endres (endresrg_at_ornl.gov)
Date: Mon Apr 28 2003 - 13:10:56 CDT

Dear Prof. Case,
this is regarding a possible change of the code in order to get the
per-atom contributions of the solvent-accessable surface area:
do you have any further information on what subroutine one would have to
change and who wrote it? what are the legal issues one has to consider
when making changes?
Many thanks in advance.

Regards,
  Robert

On Wed, 23 Apr 2003, David A. Case wrote:

> On Wed, Apr 23, 2003, Robert G. Endres wrote:
> >
> > when doing a generalized Born/surface area calculation
> > is there a way to differentiate between let's say the area of
> > the side chain of an amino/nucleic acid and the part from the backbone?
> >
>
> This would require some code changes, but it should not be hard. There
> are ways to get per-atom surface area contributions, which could then be
> summed up in various ways.
>
> ..good luck....dac
>
> 

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