[AMBER] Request for Extra Points Functionality

From: Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu>
Date: Fri, 14 Jan 2022 01:01:04 -0500

I think the below request is intended mostly for Dr. Cerutti, but my messages to his Rutgers email keep bouncing back to me, so I thought I’d try the general ListServe.

I’m writing because the functionality advertised in the "Adding custom extra points to a model” tutorial looks like exactly what I’m need.

I just started a project involving the parameterization of fluorinated counterparts to aromatic residues, and a friend pointed me to a publication <https://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00202> by Markus Meuwly discussing the importance of multipole charges on the adjacent carbons to the C-X bond. Is this something I could do with extra points? If so, is Amber22 due out soon, or can I have access to this feature early?

Best regards,
AMBER mailing list
Received on Thu Jan 13 2022 - 22:30:02 PST
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