Skip to content

Releases: choderalab/perses

SAMS improvements and exact PME

08 Jul 11:21
@jchodera jchodera
0.2.0
f93e99f
This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Learn about vigilant mode.
Compare
Choose a tag to compare
SAMS improvements and exact PME Pre-release
Pre-release

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

Assets 2
Loading

Initial relative free energy code release

25 Jun 21:36
@pgrinaway pgrinaway
0.1.0
e17c895
This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Learn about vigilant mode.
Compare
Choose a tag to compare
Initial relative free energy code release Pre-release
Pre-release

This release contains the following features:

  • (Pairwise) relative free energy calculation tools using either nonequilibrium switching or SAMS
  • An object-oriented framework for setting up and running relative free energy calculations
Assets 2
Loading