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
