[gmx-users] invacuo simulation

anwar at cdfd.org.in anwar at cdfd.org.in
Mon Sep 4 14:35:49 CEST 2006

Dear gmx users,
I am working on protein invacuo simulation in different condition like 
considering different box size (0.7, 0.8, 1.0) and also with and without 
pressure coupling. When I am looking at the rmsd and gyration results, 
they are all varying alot for all the simulations. 
The simulation seem to be equilibrated for a certain time and then but 
again they start deviating. I dont have any clue for why the system is 
showing a lot of discrepancies with in different simulations when they 
differ only in the box size. Can some on through some light on it? 

Mohd Anwaruddin
Project Assistant
C/o DR.H.A.Nagarajaram
Lab of Computational Biology and Bioinformatics
Center for DNA Fingerprinting and Diagnostics(CDFD)
Hyderabad-500 076
Tel: +91-8413-235467,68,69,70 ext 2019
anwar.m1 at gmail.com


More information about the gromacs.org_gmx-users mailing list