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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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schema limitation #81

Open Whitford opened 9 months ago

Whitford commented 9 months ago

The scheme requires that at least one parameter is defined for a new contacts_type. But, it is possible that the exact same potential would be used for all contacts, such that contact-specific parameters are not required. So, this requirement should be relaxed.

Whitford commented 1 month ago

This limitation is relaxed in OpenSMOG. see commit 16bb587916c3325c2699cd463db8fb7e6a9bd078

But, it is not fully supported by SMOG 2, yet.