From: li (zlee_at_ustc.edu)
Date: Wed Jun 16 2004 - 01:58:18 CDT
Replyed From: li <zlee_at_ustc.edu>
I think nothing is wrong with PSFGEN .Maybe the topology file need be modified.You may go to Alex's website www.charmm.org and post your question there.
> 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
> Universit?Henri Poincar?/ 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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