There is a newer version of the record available.

Published December 21, 2019 | Version 0.4.0
Software Open

choderalab/perses: Perses-lite and sMC

Creators

  • 1. Onai
  • 2. Memorial Sloan Kettering Cancer Center
  • 3. Chodera Lab // MSKCC
  • 4. @choderalab
  • 5. @MolSSI at Virginia Tech

Description

This release:

  • Restructuring of package
  • Improvements to pairwise relative free energy calculations using REPEX
  • New SequentialMonteCarlo class and algorithms for performing non-equilibrium switching
  • Parallelisms for dask, trailblazing, and resampling capabilities

perses-0.4.0.zip perses-0.4.0.tar.gz

Files

choderalab/perses-0.4.0.zip

Files (3.7 MB)

Name Size Download all
md5:7b7ed2a7e3666f27268d4f841765b5bc
3.7 MB Preview Download

Additional details

Related works

Is supplement to
https://github.com/choderalab/perses/tree/0.4.0 (URL)