General information

TeraChem 1.45 is general purpose quantum chemistry software designed to run on NVIDIA GPU architectures under a 64-bit Linux operating system. Some of TeraChem features include:

• Full support for both NVIDIA Tesla and Fermi GPUs
• Restricted Hartree-Fock and Kohn-Sham single point energy and gradient calculations
• Various DFT functionals (BLYP, B3LYP, PBE, etc) and DFT grids (800-80,000 grid points per atom)
• Empirical dispersion corrections (DFT-D)
• Geometry optimization and transition state search (including constraints)
• Ab initio molecular dynamics (NVE and NVT ensembles)
• Support of multiple-GPU systems
• Up to 1000 times faster than conventional CPU-based codes
• Designed for large molecules – reads/writes PDB files directly
• Optimization including geometric constraints
• Improved mixed-precision for increased accuracy

How to send Terachem

[intlink id=”3851″ type=”post”]send_terachem[/intlink] command exist to facilitate the job submision to the cluster.

More information

Terachem web page.

User guide.