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

David spoel at xray.bmc.uu.se
Wed Jun 8 07:26:31 CEST 2005

-------- 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 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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