AMBER Archive (2004)

Subject: Re: AMBER: Bug and Patch in ANAL

From: David A. Case (
Date: Thu Aug 05 2004 - 10:44:38 CDT

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:
> patching this to
> 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: 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 | ================================================================== ----------------------------------------------------------------------- The AMBER Mail Reflector To post, send mail to To unsubscribe, send "unsubscribe amber" to