How to decompose enthalpic components using the group energy exclusion scheme?

User discussions
1

GROMACS version:2019.4
GROMACS modification: No
Hello I am studying the unfolding process of a protein using REMD and I need to decompose the enthalpic contribution (as well as the entropic contribution) of protein and water from the whole system enthalpy. How can I do it in Gromacs?
I already generated a 500ns trajectory for all 48 replicas of my system.

2

With PME, which I guess you are using, you can not decompose enthalpic components. As far as I know you can never decompose entropic components, except for simple cases such as a binary mixture of liquids.

3

Thanks, Hess for the reply.
Yes, I am using PME and can I decompose enthalpy terms by using the “energygrp-excl” keyword in md rerun. I don’t know much about how to use it.

Also, can I use something other than PME while doing rerun.

4

You can not decompose energies with PME.