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Releases: calpolyccg/MDSAPT

v1.0.0-alpha

05 Jan 06:33
@ALescoulie ALescoulie
alpha
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v1.0.0-alpha Pre-release
Pre-release

MD-SAPT version alpha 1.0

This a basic working version of MD-SAPT that supports selecting residues from a trajectory and getting the SAPT values between them. See comments in the code for a basic guide on setting it up. Note that much of this is still untested and should not be relied on. Future versions will address the existing issues.

Current Issues

  1. Any non-standard amino acid will not be processed by Optimizer resulting in SAPT failing due to invalid spin state
  2. Bond lengths in Optimizer are currently just the average aldehyde bond length as more specific data has yet to be generated
  3. The current mdsapt_env.yaml file works on Mac OS Monterey for Python 3.8, but resulted in an version incompatibility when run in Python 3.8 on Debian and CentOS for those the packages must be manually installed (MDAnalysis, Psi4, PDBRepair, rdkit, NGLView)

⚠️ This is a prerelease and has not been throughly tested

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