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choderalab / yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
http://getyank.org
MIT License
181 stars 71 forks source link

Update to ambertools 18 #1046

Open jchodera opened 6 years ago

jchodera commented 6 years ago

We should figure out whether we want YANK to depend on ambermini (which is based on an older version of AmberTools) or the latest ambertools (which we will need to copy to omnia to the ambermd channel)./

jchodera commented 6 years ago

I've now uploaded a copy of AmberTools 18 to the omnia channel, so we should update this dependency in the next yank release: https://anaconda.org/omnia/ambertools/files

jchodera commented 6 years ago

@andrrizzi : On our next release, can we update to ambertools instead of using ambermini?

andrrizzi commented 6 years ago

OK!