Installation notes

The foldamers package will eventually be available for installation via Anaconda. This will make resolution of software conflicts much easier. However, at present, because the package has not been made public, Anaconda installation is not yet possible, and software conflicts must be resolved by the individual.

Here we provide installation instructions which have been tested on multiple platforms.

Dependencies for the foldamers package

Due to conflicts among dependencies for the foldamers package with other Python versions, we recommend using Python version 3.6.

The following is a list of software dependencies for the foldamers package, with recommended version numbers in parentheses:

  1. cg_openmm (version 0.0)

    Dependencies for the ‘cg_openmm’ software package: 2) OpenMM (version 7.3.1) 3) Yank (version 0.24.1)

  1. pymbar (version 3.0.3)
  2. MDTraj (version 1.9.3)
  3. MSMBuilder (version 3.8)
  4. scikit-learn (version 0.18.1)
  5. sklearn-genetic (version 0.2)
  6. kHelios