search

smog-server / OpenSMOG

OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.
MIT License
11 stars 7 forks source link

set up an openSMOG.test routine #14

Closed contessoto closed 3 years ago

contessoto commented 3 years ago

We need to set up an openSMOG.test routine that verifies our custom potential gives the right energy. Given how slick openSMOG is, I don’t think there is much room issues, but this can serve as a good integration test before people use it for production.

Whitford commented 3 years ago

opensmog-check is working for all models.