Running Entropy Calculations separately

[Bassam Haddad]

Dear All,

I am very happy so far with gmx_MMPBSA, especially given the extra support for charmm-ff systems. I was able to get free energy estimates, and I see a largely converged enthalpic term when increasing frame numbers...

However, I believe I need a lot more frames to get the sigma of the IE or C2 entropy down. This becomes very expensive, for as far as I can tell, the majority of the time is spent on the PB calculation.

So my question.. Is it possible to run Entropy calculations (IE/C2) separately from the PB calculations, as implied in the supplement of the gmx_MMPBSA manuscript.

Best,

Bassam

[Mario Sergio Valdes]

We appreciate your consideration. 

This is not possible at the moment, but it is an interesting idea. We will talk about it at the next meeting.

Best regards