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: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Wed Apr 09 2003 - 17:53:02 PDT
