[From Kennie Merz]:
There are 12-6 and 12-6-4 Ca(II) nonbonded parameters available, but they were designed to reproduce aqueous phase properties. How they will work with Ca(II) binding to an EF-hand is anyone's guess. This paper from the York lab highlights some of the challenges you might face: York & co-workers JPCB 2015, 119, 15460. Other than that MCPB.py is another way to go to build a bonded model. You have a super interesting problem, but some tuning will be in order if you want to go the nonbonded model route is my guess. Good luck!
Kennie
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Received on Wed Jul 18 2018 - 04:30:02 PDT
