martinstroet

Pinned Repositories

• APP-RCM-CNS-Files

  Inputs and results for CNS water refinement of the APP-RCM protein

  Language:Prolog00

• ATB3.0_validation_data

  Supplementary data for "The Automated Topology Builder Version 3.0 (ATB3.0): Prediction of Solvation Free Enthalpies in Water and Hexane."

  00

• atb_docs

  Documentation for ATB

  1300

• chemical_equivalence

  Predicting chemical equivalence of atoms in molecules using graph automorphisms (nauty) and chemical symmetry constraints.

  Language:Python3300

• CYANA-Examples

  Example use of ATB CYANA library files.

  Language:LOLCODE00

• CYSX

  00

• fixnom

  Standardise the atoms names of amino acids

  Language:Perl00

• PyThinFilm

  Language:Python7461

• trapz_errors

  Error analysis for the trapezoidal integration method.

  Language:Python12

• umbrella_integration

  Python implementation of the umbrella integration method for potential of mean force (PMF) calculations

  Language:Python15206

martinstroet's Repositories