v2.1.0

Major Changes

• Input must be a complex despite of using mae file. However now mae file does not have to be on the same reference system than the ligand

• Update compatibility with python3.7 and schrodinger2019

• Water perturbation improved

Minor Changes

• Fix bug on constraints for dimers

v2.0.0

Major Change

• Water Perturbation included automatically
  • Depends on PELEWater binary

Minor Changes

• Minor bugs fixed

MSM_PELE 1.1.0

Major Changes

• Kill simulation by time and assess MSM and convergence
• Minor improvements on implementation
• Better documentation

MSM_PELE 1.0.3

1. Moved to xtc PELE version.
2. Assesing SASAmin&SASmax in control file on the fly to better discretize among closer concentration values

MSM_PELE 1.0.2

Main Features:

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1. Two levels of exhaustiveness on PELE exploration (SP/XP) --precision flag
2. Add rotamer resolution option --gridres and output folder restart --folder

Future implementations: Better MSM discretization using tICA, and support of .xtc PELE to increase space efficiency.

MSM_PELE 1.0.1

First production version with an optimize Adaptive exit but still not enough cross talk between micro states when sampling with pele (next versions).