RE: automated rescoring of ligands

From: Vickie Tsui <>
Date: Tue 14 May 2002 14:23:29 -0700

> We recognize that there are
> not (yet) very many examples of how antechamber fits in with the rest of
> the Amber package, and there are also a number of "rough edges" in this
> process, as you have found.

We've found some problems with Antechamber in terms of assigning types
for nitrile nitrogens - if anyone has experienced similar problems or
know of any fixes, please let us know. Otherwise Antechamber has been
a very useful tie between the small molecule world (esp. dealing with
many of them)and the protein/nuc. acid world in amber.
Received on Tue May 14 2002 - 14:23:29 PDT
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