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TinkerTools / tinker9

Tinker9: Next Generation of Tinker with GPU Support
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amoebaplus implementation #185

Closed leucinw closed 2 years ago

leucinw commented 2 years ago

Three energy terms have been added: echgtrn_aplus empole_chgpen_aplus epolar_aplus

jayponder commented 2 years ago

Hi Chengwen, I just talked to Zhi about this. It may be that we won't take the pull request directly, as you have created completely new energy terms to do AMOEBA+. Instead, Zhi will need to see if he might prefer to put your AMOEBA+ code modifications directly into single existing routines and then use "templating", which might avoid some of the code duplication. We will be in touch after we've thought about this more.