Dr. Tim Kowalczyk

Resources

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