Changelog

ProtoCaller 1.2.0

  • Replaced htmd-pdb2pqr with pdb2pqr 3.1.0

ProtoCaller 1.1.2

  • Compatibility with the new Protein Data Bank API

  • Improved compatibility with GROMACS 2020

  • Fixed some issues related to cofactors

  • Various bug fixes

ProtoCaller 1.1.1

  • Now ProtoCaller works with Modeller 9.23

  • Users can now select level of model refinement when adding missing protein residues using Modeller from ProtoCaller

  • Fixed some path issues in the examples section

ProtoCaller 1.1.0

  • Now compatible with BioSimSpace 2019.2.0

  • Can now grow out dummy bonds

  • Completely overhauled the Simulation library. Now all GROMACS simulations are done through the Run_GMX class.

  • All print statements are now redirected to a logger instead

  • Automatic conversion of nonstandard amino acids to standard ones using PDBFixer

  • Various API changes and small bug fixes

ProtoCaller 1.0.0

  • First stable version of ProtoCaller

  • Compatible with BioSimSpace 2019.1.0