Computational Chemistry Resources

The Palmetto Cluster houses the main MERCURY computational resources and has extensive documentation which includes information about getting started, the cluster, logging in, office hours, and more.  Clemson has also kindly created an Introduction to Computing on Palmetto just for MERCURY.  Below are additional resources.

• Amber
  • The Amber Molecular Dynamics Package (ambermd.org) (Official Site)
  • Using Amber on Palmetto
• Gaussian
  • Gaussian & GaussView Tutorial Videos | Gaussian.com
  • Gaussian 16 Users Reference | Gaussian.com
• MOLSSI
  • Getting Started in Computational Chemistry
  • QM Tools
  • MM Tools
  • Python Data and Scripting
  • Data Visualization with Python
• VASP
  • VASP – Vienna Ab initio Simulation Package (Official Site)
  • How to make VASP calculations faster by selecting the right number of cores? – YouTube (Last slide has great rules of thumb for good performance)