Re: [AMBER] Electric Field Gradient

From: David A Case <>
Date: Thu, 25 Mar 2021 08:48:45 -0400

On Thu, Mar 25, 2021, Mani Radh wrote:
>I want to calculate the Electric Field Gradient time correlation function.
>Is It possible to obtain t Electric Field Gradient (EFG) by AMBER directly?
>or any special protocols need to be considered for MD simulation?

There are no tools in Amber (that I know of!) to compute electric field
gradients. This is an electronic structure property, and it seem unlikely
that using force field atomic charges would give good results. So, a QM/MM
calculation is probably needed. If you are using an external program to do
the QM part of QM/MM, it probably can print out the EFG, so you could
assemble a time series from those outputs.

As usual, if you have access to a published paper that does the sort of
analysis you want, you could get some clues about how to proceed.


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Received on Thu Mar 25 2021 - 06:00:02 PDT
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