Re: [AMBER] CPPTRAJ, PCA, Effect of Mutation

From: Elvis Martis via AMBER <>
Date: Wed, 1 Feb 2023 08:00:54 +0530

Hi Mathew

To the best I can guess is, you can edit [cpu] to be your [wild type] and
load the wildtype trajectory using this tag.
Further, replace [gpu] to be your [mutant].

Rest you need to change the amino acid numbers to account for all residues
or residues of your interest.

I hope this helps.

On Tuesday, 31 January 2023, Matthew Guberman-Pfeffer via AMBER <> wrote:

> Dear AMBER Community,
> How can I modified the example Principle Component Analysis script given
> at the below link to compare the PCs for a protein both and after a
> mutation?
> component-analysis/
> Best,
> Matthew
> _______________________________________________
> AMBER mailing list

Best Regards
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Received on Tue Jan 31 2023 - 19:00:03 PST
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