Re: Groups defenition

From: David A. Case <>
Date: Wed, 9 Apr 2003 08:59:11 -0700

On Tue, Apr 08, 2003, Javier Cuervo wrote:
> There is a easy way to put in a group the residues of an interface between
> to proteins?
> The problem is that this residues are not contiguos in the secuence, and
> it seems to me I have to specify explicitly ALL the residues in the
> interface in one group, and again explictly every other residue that does
> not belong to the interface in a second group.

I'm not sure whether you are talking about groups in mm_pbsa or in sander.
For the latter, there may be no "easy" way, but it's not that hard either:

RES 5 10
RES 12 12
RES 14 14
RES 161 163

will add the requested residues to the group. You can have as many RES cards
as you need.

...good luck...dac

David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
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Received on Wed Apr 09 2003 - 17:53:02 PDT
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