We've been getting good results with simulated tempering, but we'd be very interested in trying out your serial gREST code when it's ready.

PLW

Hi. We're using single precision and the Langevin integrator.

Thanks again for your help.

Hi. We've got the current version of openmm with CUDA10 on a machine with an rtx2080 GPU. The DHFR benchmark with explicit solvent, PME electrostatics and 2 fs time step estimates 444 ns/day. For our first run with a real system, we have a protein in explicit solvent, 79,000 atoms, octahedral box an...