Hamiltonian and Temperature Replica Exchange

User discussions
,
1

GROMACS version:
GROMACS modification: Yes/No

Hi,
I am new to Replica Exchange. I have a pure water system with one single hexane. I am willing to get Enthalpy and Entropy of the solution at different temperatures. For this, I know, I have to get the free energy at different temperatures.
I was just wondering is it possible to perform Hamiltonian and Temperature Replica Exchange for this purpose at the same time?
if so, is there any tutorial for that?

2

Haven’t tried it myself, but the mot comprehensive tutorials I could find regarding replica exchange with gromacs are done alongside plumed: PLUMED: Tutorials

3

Thank you so much.

1 Like