Pinned

1. analyze_spectra analyze_spectra Public

   Python scripts to analyze UV and IR spectra from output of electronic calculations

   Python 1 1

2. fcc_tools fcc_tools Public

   Tools to facilitate input generation and analysis of FCclasses (see http://www.iccom.cnr.it/en/fcclasses)

   Fortran 9 4

3. gro_gau_interface gro_gau_interface Public

   Bash interface to get the energy, gradient, Hessian and dipole derivatives from Gromacs into a Gaussian run using the External keyword

   C 3 1

4. traj2oniom traj2oniom Public

   Python script to generate ONIOM (Gaussian) inputs from MD trajectory and topology

   Python 1

5. NGLview-Psi4_Tutorial NGLview-Psi4_Tutorial Public

   Simple NGLview steps to analyze Psi4 (QM) calculations, including ipywidgets

   Jupyter Notebook 1 1

6. gromacs455_couplings gromacs455_couplings Public

   Modified Gromacs 4.5.5, including explicit coupling terms

   Assembly