[AMBER] About ferrocene

From: MENDOZA Cesar <Cesar.Mendoza.ed.ac.uk>
Date: Mon, 27 Jan 2020 16:54:45 +0000

Hi All,

I was just made a ferrocene binding a protein and Zinc complex doing the same. However in ferrocene the simulation despite looks great is missing the rotation along the FE axis. Ciclopentadienil should rotate. I was wondering if someone has deal with this because with the current tool MCPB.py I dont see the option to implement this. There is a force field made in DL-Poly some years ago, but I'm not able to convert this in a amber format. Here is the reference, https://pubs.acs.org/doi/full/10.1021/jp062896l?src=recsys

Very apreciate any advice


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Received on Mon Jan 27 2020 - 09:00:02 PST
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