[gmx-users] g_hbond (Version 3.3 vs Version 3.14)

[David van der Spoel]

Anil Kumar wrote:
> Dear David,
> 
> Thanks for your concern.
> 
> i am using g_hbond (After vacuum md, just for one step)
> 
> Command with options is
> 
> g_hbond -f *.pdb -s *.tpr -num *_num.xvg -hx *_hbhelix.xvg
> 
> and when i compare the result of v 3.3.1 and v 3.14, i found there is
> difference in *_hbhelix.xvg.
> 
> Even for standard helix PDB of octa-alanine capped with ACE and NAC,  v
> 3.3.1 is giving hydrogen bonds under n-n (Value is 3), n-n+1 (Value is 3)
> and rest is showing zero value.
> 
> While on contrary v 3.1.4 is giving the correct answer with the value of 6
> under the n-n+4.
> 
> So, am i doing something wrong or is it bug in v 3.3.1!
> 
Probably a bug. Please submit a bugzilla.


> thanks in advance,
> With Regards
> anil
> 
> ANIL KUMAR(Research Scholar),
> Bio-Organic Lab No-336(2nd Floor),
> Dept. of Chemistry,I.I.T.Bombay,Powai,
> Mumbai-400076,
> Ph. No.-022-25764780(Lab)
> -----------------------------------------
> Residence:-
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> Mumbai-400076,Ph.No.:-+91-9819638547 (Mobile)
> -------------------------------------------------
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> --------------------------
> "Education is a progressive discovery of our ignorance"
> 
> - Will Durant
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-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se