[AMBER-Developers] sqm success/failure on ANP

From: Eric Pettersen <pett.cgl.ucsf.edu>
Date: Tue, 18 Jan 2011 11:54:11 -0800

        I find that sqm (with default params) works on ANP (RCSB Protein Data
Bank - Ligand Summary) from 2ews if the phosphate moiety is protonated
but fails with the unprotonated form (with the appropriate difference
in formal charge of course). The coordinates are otherwise
identical. I've attached the antechamber and sqm input files in the
hope that someone with sqm knowhow will investigate...


protonated (works):

unprotonated (fails):

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Received on Tue Jan 18 2011 - 12:30:04 PST
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