Re: AMBER: Bug and Patch in ANAL

From: David A. Case <case.scripps.edu>
Date: Thu, 5 Aug 2004 08:44:38 -0700

On Wed, Aug 04, 2004, Andy Purkiss wrote:
>
> Whilst trying to undertake energy decomposition of the interaction of
> two peptides, I've located a bug in anal.
>
> Example 3 in Appendix B, GROUP specification was not working correctly,
> instead of splitting the input residues into one group per residue, I
> was getting 0 atoms selected and an error: ***PROBLEMS WITH GROUPRES
>
> I have traced this to the file amber7/src/lib/rgroup.f. Line 167 appears
> to be the culprit. The original reads:
> IF(ITIME.EQ.2.AND.IGRP(1).LT.0) LSIGN = 1
> patching this to
> IF(ITIME.EQ.1.AND.IGRP(1).LT.0) LSIGN = 1
> gives the correct splitting of the group into separate residues.
>

Yes, I confirm the problem and solution. Thanks very much for pointing
this out. I will post a bug-fix to the web site.

....regards and thanks...dac

-- 
==================================================================
David A. Case                     |  e-mail:      case.scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
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Received on Thu Aug 05 2004 - 17:53:01 PDT
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