Paton Lab bobbypaton

Pinned repositories

1. GoodVibes

   Calculate quasi-harmonic free energies from Gaussian output files with temperature and haptic corrections

   Python 14 9

2. FullMonte

   Automated Conformational Searching

   Python 5 8

3. Kinisot

   Compute Kinetic Isotope Effects from Gaussian output using the Bigeleisen-Mayer equation

   Python 2 2

4. pyDFTD3

   Python version of Grimme's D3-dispersion correction for Gaussian input/output

   Python 1

5. pyQRC

   Quick Reaction Coordinate using Python

   Python 2 1

6. wSterimol

   Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents

   Python 2 1