choderalab / protons

OpenMM testbed for constant-pH methodologies.

Home Page:http://protons.readthedocs.io/

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Update the netCDF recording to support SAMS details updates

bas-rustenburg opened this issue · comments

As mentioned in #90 , it would be helpful to add SAMS details to netCDF recording. We could potentially use the netCDF files to checkpoint/restart a simulation.

Resolved in #92.