[gmx-users] invacuo simulation

[anwar at cdfd.org.in]

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? 
regards
Anwar

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