[AMBER] is this reference energy dG ~34 kcal/mol reasonable for acetic acid?

From: Feng, Zimin <Feng.Zimin.hydro.qc.ca>
Date: Wed, 27 Feb 2019 20:25:02 +0000

Dear AMBER community,

I have a question about the value of dG_ref for the constant pH MD.

Basically I was using finddgref.py to get the reference energy (deprotonated state was set to 0 energy so this will be the energy difference as well) for acetic acid CH3COOH. I got a seemingly big value as 34 kcal/mol or ~1.5 eV.

I'm new to AMBER and I wonder if this number is reasonable or not? During the calculation no error messages was shown but the result seems a lot bigger than what the other titratable residues have.

Any comments will be appreciated and I thank you in advance!

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Received on Wed Feb 27 2019 - 12:30:03 PST
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