Subject: GROMACS

From: "Sergio Manzetti" <[email-masked]>
Date: Sat, 1 Sep 2001 17:44:51 -0700

Hello everyone.

I wish to nominate two chains (A and B from the PDB file)  in the *ndx file.
HOw should it look like? Chain_A is not recognized.

Where can I find a description of the what the nearly 60 energies and
variables are, which are calculable in the g_energy script?

I am simulating two chains, one enzyme and one inhibitor (A and B), I have
read the whole manual, but I just can't figure out how to determine the
qualities of interaction between these two under an interval of 100ps.

Can someone help me on this please?

Thank you

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/