Get random builder working with include_torsion_forces=True

shirtsgroup / cg_openmm

Tools to build coarse grained models and perform simulations with OpenMM

MIT License

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Get random builder working with include_torsion_forces=True #51

Open cwalker7 opened 4 years ago

cwalker7 commented 4 years ago

We have been setting include_torsion_forces to false when building to get around this, and then including them for the simulations. Figure out why it doesn't work in the random builder.

cwalker7 commented 3 years ago

We should probably revisit this soon and figure out why turning on torsions leads to NaN initial coordinates - this is becoming more important as I'm starting to look at the reproducibility of the replica exchange results (specifically heat capacity and native contact curves) for independent starting configurations.