Sumner Group's repositories
CFOUR-parallel-anharm-scripts
Scripts for running parallel anharmonic calculations using the Slurm/Torque workload managers
Gaussian-External-CFOUR
Script to couple CFOUR with Gaussian via the "External" keyword
dijkstra-water-wire
C++ program to find water wires linking a proton donor to acceptor in an MD simulation
Language:C++MIT000
find-cycles
Python/Jupyter Notebook code that utilizes the NetworkX package to locate cyclic structures within an MD simulation
Language:Perl000
hello-world
Just following orders
VelocityVerlet_vs_Euler
This is a Jupyter Notebook to illustrate the difference between the Velocity-Verlet and Euler methods for integrating classical equations of motion for a homonuclear diatomic molecule.