(unknown charset) Re: AMBER: tleap: automatically identify and connect disulfide bonds?

From: (unknown charset) Scott Brozell <sbrozell.scripps.edu>
Date: Wed, 28 Jul 2004 13:22:52 -0700


On Wed, 28 Jul 2004, Raik [iso-8859-1] Grünberg wrote:

> is there a way to make tleap identify and connect disulfide bonds
> automatically? The bondByDistance <container> command looks like it could be
> used for that but I don't see how to specify a container that contains only
> the SG atoms of a molecule. The manual doesn't seem to tell what a container
> is and how it can be specified.

Not yet, but I shall be looking into it.
I do not believe that bondByDistance can be used to connect disulfide bonds.
See page 48 of the Amber8 manual for the canonical disulfide procedure.


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Received on Wed Jul 28 2004 - 21:53:01 PDT
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