[AMBER] Radii doubt during MCPB.py parametrization

From: Mario Lopez Martin via AMBER <amber.ambermd.org>
Date: Fri, 23 Jun 2023 08:42:58 +0000

Dear colleagues,

I have been working on parametrizing an organometallic compound containing Molybdenum. I run all MCPB.py tutorials and do some testing myself, and managed to get a full parametrization of my compound. Parameters seem reasonable according to the indications given in the tutorial.

However, I noticed that, for the last step of Gaussian calculations (Merz–Kollman population analysis) the radii automatically assigned for Molybdenum is 1.506. The radii assigned in other works I have checked, however, is larger (2.1, in for example DOI: 10.1021/acs.jctc.8b00137).

Any clues on what radii should I be using for this step?

Thanks a lot for yout help.

Regards,

Mario

[cid:4de7b10a-f473-4b5b-867e-2df3e2cbe8da]<http://www.uab.cat/>
Mario López-Martín, Ph.D.
Margarita Salas Postdoctoral Researcher

Biochemistry and Molecular Biology Department
Biophysics Unit

School of Medicine - M0-105-I
Campus de la UAB · 08193 Bellaterra
(Cerdanyola del Vallès) · Barcelona · Spain
www.uab.cat<http://www.uab.cat/>

[cid:aaafed77-79dc-4541-a84b-75e6e81178d8]<https://orcid.org/%200000-0001-5496-9827>[cid:ab6d7d08-d162-443d-9f19-f880d9a48724]<https://www.linkedin.com/in/mlmartin-microbio>[cid:af203709-677d-45f2-8834-7a3020d00227]





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Received on Fri Jun 23 2023 - 02:00:02 PDT