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Hello guys,
Has anyone worked with OpenMM + WESTPA with the chignolin protein?
Jeremy Leung
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Dec 16, 2024, 1:58:15 PM12/16/24
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Hi Anand,
As far as I know, no one worked on that specific configuration. But I suspect it'll be quite easy to switch over given the tools for Amber Force Fields on OpenMM and there are simulation setups for Chignolin on Amber. You can follow the set up for NaCl in Tutorial 7.1 for an OpenMM example. Do note the force field used in that example is ff14SB-onlysc (which is probably different from the plain ff14SB included in OpenMM).
If you encounter any problems, feel free to post them here.
Best,
Jeremy L.
--- Jeremy M. G. Leung PhD Candidate, Chemistry Graduate Student Researcher, Chemistry (Chong Lab) University of Pittsburgh | 219 Parkman Avenue, Pittsburgh, PA 15260