[gmx-users] [Fwd: ala10]

David van der Spoel spoel at xray.bmc.uu.se
Fri Oct 7 11:03:47 CEST 2005

-------- Forwarded Message --------
From: wnwang at fudan.edu.cn
To: spoel at xray.bmc.uu.se
Subject: ala10
Date: Fri, 07 Oct 2005 14:56:19 +0800
Dear Dr. Spoel,

I am trying to learn to use Gromacs. I tried your tutorial example of Ala10 peptide folding. Everything 
goes smoothly following your instruction. But when I remove the artificial distance restraints, the 
Ala10 peptide can not be folded after 10ns, and then the simulation collapsed near 20ns. Have you 
tried to fold  Ala10 without distance restraint? If it could be folded, how long dose it need to fold it?
Thank you very much.


Wenning Wang

Wenning Wang
Department of Chemistry
Fudan University
Shanghai 200433
email: wnwang at fudan.edu.cn
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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