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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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set up easy checkpointing #48

Closed Whitford closed 3 years ago

Whitford commented 3 years ago

We should have a seemless way of checkpointing. Here is what I am thinking.

sbm_AA.checkpoint(nsteps=)

checkpoint() would write out the current configuration and velocities to a file. For continuation, we would use the sbm_AA.loadSystem routine, but we would have one optional flag that would indicate that the gro file contains velocites and that new velocities should not be assigned.

Whitford commented 3 years ago

actually, we should use something other than a gro file. We should use something with maximal precision.

Whitford commented 3 years ago

this is covered in another issue.