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The lab discussed a number of potential new feature requests for the next release of OpenMM. I wanted to briefly summarize a number of them here. We can move ones that merit further discussion to sepa…
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As you know, we're attempting to compare the performance of different restraint schemes in Yank. While running Yank to calculate binding free energy of a CB7 host/guest system in 3 different restraint…
renm1 updated
5 years ago
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Greg has added functionality to saltswap that should allow us to plug saltswappers into our Simulation style classes. This should allow the code to maintain charge neutrality.
- [ ] I should design…