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 <
amber.ambermd.org> 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?
> https://amberhub.chpc.utah.edu/introduction-to-principal-
> component-analysis/
>
> Best,
> Matthew
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Best Regards
Elvis
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Received on Tue Jan 31 2023 - 19:00:03 PST
