Software to which we contribute
Q-Chem: ab initio electronic structure package
DFTB+: a sparse-matrix implementation of density functional tight binding
Software we use
Avogadro: Open source, cross-platform molecular editor
CHARMM: Molecular mechanics and QM/MM simulations
GROMACS: The Groningen Machine for Chemical Simulations
IQMol: Molecular editor for Q-Chem
NWChem: massively parallel electronic structure package
ORCA: molecular electronic structure and spectroscopy simulation
Plumed: Accelerated molecular dynamics for free energy simulations
VMD: Visual Molecular Dynamics analysis and molecular rendering
Software we love but aren't currently using
BAGEL: Brilliantly Advanced General Electronic-structure Library
Horton: Helpful Open-source Research Tool for N-fermion systems
Psi4: open-source quantum chemistry
Compute Cluster
Information about connecting to the cluster is available here
Internal Documents
Group members can follow this link to the Group OneDrive