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Protein Forcefield #281

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proteneer opened this issue Oct 16, 2020 · 0 comments
Open

Protein Forcefield #281

proteneer opened this issue Oct 16, 2020 · 0 comments
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The next big thing we're going to optimize is the protein-forcefield - this is a pretty big can of worms we're about to open.

My initial thinking is that as soon as the OFF releases their biopolymers FF we'll probably tune the protein lennard jones parameters first. The protein charges are sort of a big very very important unknown right now. One option is to fit to BCIs, or some form of BCCs. There are more advanced methods available in JC's group but waiting on validation.
@proteneer proteneer self-assigned this Mar 2, 2021
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