RE: [NAMD] How to decompose REUS results into electrostatic and van der Waals contributions

From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Wed Apr 03 2019 - 11:24:50 CDT

Not without running more simulations. I could imagine approximating a "vdW" contribution from a REUS calculation where the psf has been altered to have zero charge everywhere. Then, assuming the bonded contributions are identical, you could say that the difference between the two free energies is the electrostatic component. But by default, WHAM only cares about population statistics, not the underlying forces that drive the population statistics, so I've never seen this done before.

-Josh

On 2019-04-02 18:31:19-06:00 owner-namd-l_at_ks.uiuc.edu wrote:

Hello,
I'm post-processing some long REUS simulations and would like to decompose
the free energy I obtain from WHAM into its vdW and electrostatic components. Is there any way to do this?
Thanks a lot,
Sebastian

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