[gmx-users] gramicidin A

David L. Bostick dbostick at physics.unc.edu
Fri Jan 31 04:31:44 CET 2003

I am interested in simulating the HD form of gramicidin.  I started looking
into building the topology, but decided to look around first.  It seems
that it has already been simulated using GROMACS:

Biophys J Vol 82, June 2002 pp. 2934-2924

by de Groot, Tieleman, Pohl, and Grubmuller.  The abberant parts of the
topology are at the termini.  There is a formyl group on one end and an
ethanolamine group on the other.

Is there a set of building block files out there with these residues
included ... or even a topology of a single monomer of GA?  I can just dig
in myself, but I thought I'd ask around first ... it doesn't hurt to ask.


David Bostick					Office: 262 Venable Hall
Dept. of Physics and Astronomy			Phone:  (919)962-0165
Program in Molecular and Cellular Biophysics
UNC-Chapel Hill
CB #3255 Phillips Hall				dbostick at physics.unc.edu
Chapel Hill, NC 27599	           		http://www.unc.edu/~dbostick

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