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michellab / Sire

Sire Molecular Simulations Framework
http://siremol.org
GNU General Public License v3.0
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Enhanced sampling methods #356

Closed kexul closed 3 years ago

kexul commented 3 years ago

Dear Sire developers: Is it possible to perform enhanced sampling methods such as Replica Exchange in Sire framework?

jmichel80 commented 3 years ago

Yes see for example https://siremol.org/tutorials/ligandswap/theory.html

chryswoods commented 3 years ago

Yes, there is a RepExMove class that can be used for replica exchange moves. It is used to support replica exchange moves across lambda for RETI, REFEP and REBAR simulations. There is a RepExMove2 class that parallelises the moves via Intel TBB.

https://github.com/michellab/Sire/blob/devel/corelib/src/libs/SireMove/repexmove2.h

kexul commented 3 years ago

Great! Thanks for the detailed information 💯 , I'll try it soon.