Alanine dipeptide TPS and committor results using OpenPathSampling

alanine_dipeptide_tps_split.nc: Results from TPS (10000 shooting moves) of solvated alanine dipeptide (AMBER96, TIP3P water). Dynamics were performed with OpenMM, using the VVVR integrator, at 300K, with snapshots reported every 20fs. Path sampling was performed with OpenPathSampling. This file only includes the phi and psi collective variables for each snapshot; not the full coordinates.<br>committor_small.nc: Results from committor analysis of 1000 randomly selected frames from the previously described TPS simulation, with 10 shots (with full velocity randomization) per configuration. Dynamics as for the TPS. Only first and last snapshot for each committor attempt are saved. Committor simulation run using OpenPathSampling.