Re: change topology

From: Bill Ross <>
Date: Thu 28 Mar 2002 01:45:49 -0800 (PST)

> I have to select some rezidues from my topology
> file and to create a new topology with selected
> residues only. I think RDPARM should be useful but
> my colleagues discouragded me. Does anybody know
> a way how to do this?

In Carnal you could define a GROUP and, using the
prmtop/inpcrd, write that group to pdb, then in leap
use loadpdb and saveamberparm.
A complication would be that if a chain is broken,
you'd need to put a TER card at the break, and
use loadpdbusingseq to force the residues at the
to not use terminal types.

Bill Ross

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Received on Thu Mar 28 2002 - 01:45:49 PST
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