[AMBER] "An All-Atom Force Field for Metallocenes"

From: Gustaf Olsson <gustaf.olsson.lnu.se>
Date: Tue, 10 Aug 2021 08:28:34 +0000

Hello Amber forums

While trying to figure out if MCBP.py could be a possible solution for a ferrocene monomer I am working with I was looking at a set of published parameters "An All-Atom Force Field for Metallocenes” by Lopes, Couto and Piedade (10.21/jp0628961).

Has anyone adapted these parameters for simulations using the Amber simulation package? I assume that these parameters could be adapted using a mol2 and frcmod file?

I am a bit confused by the “dummy cp centroid” used, possibly based on the terminology used. I assume there is a center of mass “dummy atom” defined (Xcp) though I am still a bit unsure regarding this assumption.

If anyone has any experience regarding the use of these parameters, or any other parameters for simulation of ferrocene terminated strictures with AMBER, I would really appreciate any feedback and/or material.

Likewise, if there are any reflections regarding the idea of trying to adopt these parameters using mol2 and frcmod files (suggestions on different approaches or just general advice), this would also be greatly appreciated.

Best regards
// Gustaf

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Received on Tue Aug 10 2021 - 01:30:02 PDT
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