Re: [AMBER] Using PQR files produced by PDB2PQR as input fortleap/x leap. .

From: David A. Case <>
Date: Fri, 10 Jun 2011 06:12:38 -0400

On Thu, Jun 09, 2011, Bashford, Donald wrote:

> The PDB and PQR formats look superficially similar but really are
> quite different. The PQR format originated in the MEAD software
> package,

Don is correct: it would have been better to say "LEaP is missing a loadpqr
command" than to complain about the PQR format that PDB2PQR puts out.

[My recollection had been that the first 54 columns of a pqr file were to be
compatible with pdb, so that many programs designed for pdb could accept both
formats. But, as with much else, this aspect of my memory was mistaken.]


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Received on Fri Jun 10 2011 - 03:30:06 PDT
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