[gmx-users] choosing Ensemble for production MD run
ask.archana at gmail.com
Tue Mar 11 13:30:42 CET 2014
I would like to know if we can run production MD simulation without
pressure coupling for protein-ligand simulation?
Is it always necessary to have both temperature and pressure coupling in
the final md run.
I have equilibrated the system with NVT followed by NPT and running the
simulations using respective cpt files. Will my simulation still have the
same properties 300K and 1 bar in the final run as I had used cpt file for
final run however I have mentioned Pressure coupling as off?
How to decide which ensemble to use?
Senior Research Fellow,
Biomedical Informatics Centre,
NIRRH (ICMR), Parel
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