[AMBER] Is there a polarizable counterpart to FF99sb?

From: Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu>
Date: Mon, 1 Nov 2021 13:26:00 -0400

Dear Amber Community,

I want to test the influence of environmental polarization in a heme system. The heme parameters were developed for FF10, which the CEpHMD tutorial <https://ambermd.org/tutorials/advanced/tutorial33/section1.htm> says is equivalent to FF99sb for proteins. I only have a protein (+ heme) system. I want to do regular (not constant redox) MD for this experiment. Is there a way to combine the heme parameters for FF10/FF14sb with a polarizable force field for the protein? What forcefield would I use and how do I call it in tleap?


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Received on Mon Nov 01 2021 - 10:30:02 PDT
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