AMBER Archive (2007)

Subject: Re: AMBER: Charges in antechamber

From: Scott Brozell (sbrozell_at_scripps.edu)
Date: Thu Apr 05 2007 - 15:43:59 CDT

Hi,

On Thu, 5 Apr 2007, Beale, John wrote:

> Is it possible to use charges generated for a molecule in Sybyl when
> building a molecule with antechamber?

Yes, the antechamber usage output lists the relevant syntax.
One simple approach is to read the sybyl mol2 file to write out the
charges and then to read those charges again:

antechamber -fi mol2 -i mtx.mol2 -fo mpdb -o mtx.mpdb -c wc -cf mtx.chrg
antechamber -fi pdb -i MTX.pdb -fo mpdb -o MTX.mpdb -c rc -cf mtx.chrg

Scott

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