Re: [AMBER] Calculation of ΔG from PMF

From: Carlos Simmerling <>
Date: Wed, 28 Aug 2019 11:19:14 -0400

it's not clear exactly what you're asking. Do you already have a PMF
profile, and want to calculate a delta G? In that case, what delta G do you
mean? The PMF itself is a free energy profile, so delta G between 2 points
on your reaction coordinate can just be read off the PMF curve. If you need
a delta G for a different process, it might help to explain that in more

Or are you asking how to do the umbrella sampling?

On Wed, Aug 28, 2019 at 12:41 AM Airy Sanjeev <>

> Dear Amber User,
> I want to calculate the value of Δ*G *from the umbrella sampling
> methodology. Please let me know how will I calculate from The Potential of
> Mean Force Profile.
> Thanking you in advance
> --
> with best regards,
> *Airy Sanjeev, PhDPost Doctoral Fellow*
> *Indian Institute of Technology Guwahati, Guwahati*
> *Assam-781039, India*
> _______________________________________________
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Received on Wed Aug 28 2019 - 08:30:03 PDT
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