jcerezochem/gro_gau_interface

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Created about 7 years ago
Updated over 1 year ago

jcerezochem/gro_gau_interface

jcerezochem

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

fcc_tools

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

molecular-tools

Basic tools for molecular modeling manipulations

NGLview-Psi4_Tutorial

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

Jupyter Notebook

analyze_spectra

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

graph_tools

Simple tools to manipulate plot data

traj2oniom

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

my_psi4_plugins

Processed2Standalone

Generate stand alone GROMACS topology from processed one (generated with grompp)