Re: [AMBER] DFT method for heme QM calculationPranita,

From: Matthew Guberman-Pfeffer <>
Date: Tue, 25 May 2021 15:26:21 -0400

Hi Pranita,

> I am trying with B3LYP as a DFT method as suggested in the AMBER
> tutorial but it has proved to have few drawbacks.

What tutorial? What drawbacks? Can you please be more specific. I’ve been using Amber and the Amber QM/MM interface to study heme systems over the past few months, so I may be able to help if I know what is the problem. Regarding the level of theory, B3LYP is fairly standard, but there are better functionals for modeling spin state energetics or spin-crossover processes; the choice depends on the question you want to answer.

> I want to know if there
> is any other DFT method which I should prefer for the heme group.

What about the heme group do you want to model (e.g. UV-vis absorption, redox potentials, spin state energetics, etc.)?


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Received on Tue May 25 2021 - 12:30:02 PDT
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