[gmx-users] [Fwd: Grompp error (no default RB dihedral)]

[David]

-------- Forwarded Message --------
From: Xiaoming Zhang <xzhang at artsci.wustl.edu>
Reply-To: xzhang at artsci.wustl.edu
To: David van der Spoel <spoel at xray.bmc.uu.se>
Subject: Grompp error (no default RB dihedral)
Date: Tue, 7 Jun 2005 17:41:33 -0500 (CDT)
Dear Dr. Spoel,

I am a graduate student at Washington University in St. louis.  Currently I am 
working on the MD simulation in oplsaa ff using GROMACS.  My peptide has 
an "AIB" residue.  GROMPP complained that the six dihedrals (c-c-c-H) in 
dimethyl group of AIB are not default RB type.  I was wondering whether it is 
ok to ignore that warning and how to add parameters for those dihedrals if I 
want to fix the problem.

Thank you very much,

Xiaoming Zhang
-- 
David.
________________________________________________________________________
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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