Subject: Heme groups in GROMACS

From: "Sergio Manzetti" <[email-masked]>
Date: Sun, 28 Oct 2001 13:14:37 -0800

Hi every1. Has anyone perfromed molecular simulations with HEME groups, and
experienced problems with it?
Whatever I do, minimize 1 time, or 3000 steps I get deviation of bond
lengths of unacceptable nature, at the beginning of the
simulation.

Sergio

____________________________________________________________________________
___________________________

Sergio Manzetti
Research Scholar
Centre of Molecular Biotechnology/ Supercomputer Facility
Queensland University of Technology
2 George St.
BRISBANE
4000 QLD
AUSTRALIA
email: [email-masked]
Tlf: +61 7 3864 1434
www:  http://www.life.sci.qut.edu.au/html/research/cmgenetics.html
www2: http://www.its.qut.edu.au/hpc/