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Published July 8, 2018 | Version 0.2.0
Software Open

choderalab/perses: SAMS improvements and exact PME

Creators

  • 1. Memorial Sloan Kettering Cancer Center
  • 2. @choderalab

Description

This release now uses exact PME via the new offset feature from OpenMM 7.3 (https://github.com/pandegroup/openmm/pull/2105) and updates the CDK2 example to use SAMS by default.

Files

choderalab/perses-0.2.0.zip

Files (2.6 MB)

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md5:61a2a43a0dd278288b1b2bc0a2f18354
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Additional details

Related works

Is supplement to
https://github.com/choderalab/perses/tree/0.2.0 (URL)