[gmx-users] choosing Ensemble for production MD run

[Archana Sonawani-Jagtap]

Hi Everyone,

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?


Please help.

Archana Sonawani-Jagtap
Senior Research Fellow,
Biomedical Informatics Centre,
NIRRH (ICMR), Parel
Mumbai, India.
9960791339