Terachem

1.50k运行于64位Linux系统下，专门为运行NVIDIA GPU架构而设计，用于一般目的的量子化学软件。比传统的基于CPU的代码快1000倍。

功能：

限制性Hartree-Fock和Kohn-Sham的单点能及梯度计算。

各种泛函（BLYP，B3LYP，PBE，等）和各种DFT格点（每个原子有800~80,000格点）。

结构优化。

从头分子动力学（NVE和NVT系综）。

支持多GPU系统。

支持大分子，可以直接读写PDB文件。

包含NBO 6，进行NBO分析。

Terachem 1.50k | 566.2 mb

PetaChem, LLC is devoted to enabling quantum chemistry and first principles dynamics for molecular materials and biological molecules. Our focus is speed and we achieve this through redesign of modern algorithms for stream processors like the CUDA enabled GPU architectures from NVIDIA.

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

- Full support for both NVIDIA Tesla and Fermi GPUs

- Restricted, unrestricted, and restricted open shell Hartree-Fock and grid-based Kohn-Sham energy and gradient calculations

- Full support of s, p and d-type basis functions

- Various DFT functionals, including range-corrected and Coulomb attenuated functionals (BLYP, B3LYP, PBE, PBE0, ωPBE, ωPBEh, ωB97, ωB97x, camB3LYP, etc) and DFT grids (800 - 80,000 grid points per atom)

Static and dynamical DFT grids

Empirical dispersion correction (DFT-D3 and DFT-D2)

- Geometry optimization (L-BFGS, Conjugate gradient, Steepest descent) and transition state search

The optimization can be carried out either in Cartesian or internal coordinates as specified in the start file (all input geometries are provided in Cartesians). The Cartesian → internal → Cartesian coordinate transformation is performed automatically whenever required.

Constrained optimization with frozen atoms, constrained bond lengths, angles, and dihedrals.

- Ab initio molecular dynamics (NVE, NVT ensembles)

Time reversible Born-Oppenheimer dynamics

Spherical boundary conditions

- Support of multiple-GPU systems

- Single/Dynamical/Double precision accuracy

- QM/MM treatment of surrounding water molecules using TIP3P force field

- Natural bond orbital analysis through integration with NBO6

- Polarizabilities for HF and closed-shell DFT methods

About PetaChem, LLC

PetaChem, LLC was founded in 2009 to promote the use of graphics processors (GPUs) for electronic structure theory and first principles molecular dynamics. Our flagship product is TeraChem, which was released in May, 2010 and is now at version 1.5.

Name:

Terachem

Version:

1.50k

Home:

www.petachem.com

Interface:

english

System Requirements:

Linux 64bit, CUDA 2.0 capable GPU

Size:

566.2 mb

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