GROMACS version: 2022
GROMACS modification: No
Hi,
My question is more fundamental to understanding the effects of ensembles on Free energy (enthalpy) estimates from MD simulations.
If I use NVT ensemble in production run vs NPT in production run would that affect the estimated free energy?
What is the real reason for using NPT ensemble in production run, except that its closest to relate with experimental observables?
Any pointers will be highly helpful…
Thank you.