Changelog

Here we report all MSM changes thorugh all different releases on: MSM github

2.1 - 28-10-2019

  • Add water MC step

  • Deprecate receptor.pdb + .mae input

  • Paper released

  • Fix minor bugs

2.0 - 21-02-2019

  • Improved installation (conda still not supported due to commercial dependencies)

  • Add the possibility of performing several iterations in one job

  • Add the possibility of performing a MSM estimation after each run

  • Add a new MultipleBox module to limit exploration

  • Improved control file

  • Fixing minor bugs

1.1.0 - 02-10-2018

  • Kill simulation by time and assess MSM and convergence

  • Minor improvements on implementation

  • Build better documentation

1.0.3 - 4-07-2018

  • .xtc output implemented

  • Make control file automatically for each system

  • Other Minor Changes

1.0.2 - 4-05-2018

  • Add the possibility of running MSM with two different levels of exhaustiveness

  • Add rotamer resolution option

  • Add the possibility of specifying output folder name

  • Include first version of tICA

1.0.1 - 3-16-2018

  • First automatic pipeline: pele exit + pele exploration + MSM analysis