Información General
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
Cómo mandar Terachem
Existe el comando [intlink id=»3851″ type=»post»]send_terachem[/intlink] para facilitar enviar trabajos al cluster