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smog-server / OpenSMOG

OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.
MIT License
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update to enable new 8.1.1 bells and whistles #87

Open Whitford opened 2 months ago

Whitford commented 2 months ago

OpenMM 8.1 has some nice new features. We should make sure they are easily accessible when using OpenSMOG (esp. minimization reporters)

Whitford commented 1 month ago

2 things to make easier to use: XTCreporter minimizer reporter

Whitford commented 1 month ago

XTCreporter support added in commit 5d63874