psfgen : wrong guess for leucine hydrogen

From: Jérôme Hénin (jerome.henin_at_uhp-nancy.fr)
Date: Tue Jun 15 2004 - 10:33:47 CDT

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Hi all,

I've noticed that psfgen has a tendency to build wrong conformations for
leucine when guessing hydrogen coordinates. My impression is that the problem
comes from the CHARMM27 topology for leucine, which contains the following
internal coordinates information :
IC CD1 CD2 *CG HG 1.5361 110.2600 -116.6300 108.0200 1.1168

whereas the following would be correct :
IC CD1 CD2 *CG HG 1.5361 110.2600 116.6300 108.0200 1.1168

Could anybody confirm this?

Thanks,
Jerome

-- 
Jérôme Hénin
Equipe Dynamique des Assemblages Membranaires
Université Henri Poincaré / CNRS    UMR 7565
B.P. 239	54506 Vandoeuvre-lès-Nancy Cedex
Tel : (33) 3 83 68 43 95	Fax : (33) 3 83 68 43 71
http://www.edam.uhp-nancy.fr/

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