Pinned Repositories
CFOUR-parallel-anharm-scripts
Scripts for running parallel anharmonic calculations using the Slurm/Torque workload managers
dijkstra-water-wire
C++ program to find water wires linking a proton donor to acceptor in an MD simulation
find-cycles
Python/Jupyter Notebook code that utilizes the NetworkX package to locate cyclic structures within an MD simulation
fixman_2018-day8
fixman_2018-day9
Gaussian-External-CFOUR
Script to couple CFOUR with Gaussian via the "External" keyword
hello-world
Just following orders
SD-QHD
C++ code to compute electron trajectories in molecular orbitals using spin-dependent quantum hydrodynamics
Sumner-Group.github.io
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.
Sumner-Group's Repositories
Sumner-Group/CFOUR-parallel-anharm-scripts
Scripts for running parallel anharmonic calculations using the Slurm/Torque workload managers
Sumner-Group/SD-QHD
C++ code to compute electron trajectories in molecular orbitals using spin-dependent quantum hydrodynamics
Sumner-Group/Gaussian-External-CFOUR
Script to couple CFOUR with Gaussian via the "External" keyword
Sumner-Group/dijkstra-water-wire
C++ program to find water wires linking a proton donor to acceptor in an MD simulation
Sumner-Group/find-cycles
Python/Jupyter Notebook code that utilizes the NetworkX package to locate cyclic structures within an MD simulation
Sumner-Group/fixman_2018-day8
Sumner-Group/fixman_2018-day9
Sumner-Group/hello-world
Just following orders
Sumner-Group/Sumner-Group.github.io
Sumner-Group/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.