Ivy Zhang

@peastman : Can we reopen this issue, given [my most recent results](https://github.com/openmm/openmm/pull/3412#issuecomment-1023590585)? Also, just a summary of our chat in December: - We ruled out the following potential solutions: [John's...

@peastman : Not yet, but I can aim to have it done by next Monday.

@peastman @jchodera : I tested out #3552 and #3520 by creating a fresh env with the most recent nightly build (last updated 13 days ago, so it includes both of...

Ok, I can try on multiple threads tomorrow, but I think our standard use case is to request only one thread for these jobs. Depending on how busy the cluster...

Ok, I've repeated my above experiment (with changing lambda every step) using 2 and 8 threads. Here is 1 thread (again):  Here...

This is the RBD:ACE2 system. Number of atoms: 185391. Number of unique atom types (for REST system with real-real moved and computed values, aka the last row): - in CustomNonbondedForce...

The integrator we are using does call `getState()` every step, because it has to compute the work, which is the difference in potential energies before and after the step.

I just realized that the force constants defined here: ```python stages = [ {'EOM': 'minimize', 'n_steps': 10000, 'temperature': 300*unit.kelvin, 'ensemble': None, 'restraint_selection': 'protein and not type H', 'force_constant': 1*unit.kilocalories_per_mole/unit.angstrom**2, 'collision_rate':...

@peastman : What's the status of the beta release? Has it been built / Is it available on conda-forge? If not, when do you expect it to be?

Just wanted to note that I was able to build OpenMM from source successfully by following the updated instructions and using John's environment yaml (for linux) [here](https://github.com/openmm/openmm/issues/3378#issuecomment-993034180).