[AMBER] Ferrocene simulation

From: Gustaf Olsson <gustaf.olsson.lnu.se>
Date: Thu, 8 Jul 2021 08:52:33 +0000

Like Christmas in July the good news arrived, I need a ferrocene containing/terminated monomer for MD simulations

Like so many times before, metal-organic compounds is not my normal area of interest and rather then trying to reinvent the wheel, I thought I’d ask the the community.

Are there any recommendations/best practices regarding how to get up and running quickly?

I am really looking for the path of least resistance, preferably something with a written tutorial or at least well documented workflow if possible.

I’ve seen MCPB.py mentioned a bunch of times. Could this be a reasonable approach for some sort of ferrocene terminated alkene/carboxyl/acetyl structure. From the tutorials I saw the non bonder and dummy atom models as well.

Thank you in advance and best regards
// Gustaf
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Received on Thu Jul 08 2021 - 02:00:02 PDT
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