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1. Direct_Calculation_Fluctuations Direct_Calculation_Fluctuations Public

   This is a code to calculate activation energies and activation volume using the methods described in Piskulich, Mesele and Thompson, "Removing the Barrier to the Calculation of Activation Energies:…

   Python

2. Generalized-Replica-Exchange Generalized-Replica-Exchange Public

   A python wrapper for setting up, running, and analyzing gREM simulations with LAMMPS.

   Python 1

3. EmpiricalMapping EmpiricalMapping Public

   This is a code for generating empirical maps from molecular dynamics simulations (and electronic structure calculations).

   Python 1

4. Spectroscopy Spectroscopy Public

   This is a code for calculating the computational spectroscopy of systems. Calculates IR, Raman, 2DIR, and SFG.

   Fortran 1 1

5. Electric_Field_Cell_List Electric_Field_Cell_List Public

   Cell-list decomposition approach to calculating the electric field for computational spectroscopy.

   Fortran

6. ligandparam ligandparam Public

   General ligand parameterization code for Amber

   Python 1 1