[gmx-users] Fast energy parameter

Felipe Villanelo el.maestrox at gmail.com
Fri Jul 3 19:07:34 CEST 2009

Hi guys, i'm working on binding energy of two proteins. I will try to use
thermidynamic integration, but i'm afraid that this will take long time of
computing, and I just reading and learning about TI or other methods for
free energy calculation, so this will be a long time project

However, while I try to put the MD to work for this methods, i need to know
if there is another, maybe not very accurated, energy parameter, derived
from GROMACS MD to take into account before the TI attemp.

I'll wait for your suggestions

Felipe Villanelo Lizana
Laboratorio de Biología Estructural y Molecular (BEM)
Universidad de Chile
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090703/7245f4ab/attachment.html>

More information about the gromacs.org_gmx-users mailing list