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High performance GPU-accelerated ab initio molecular dynamics and TD/DFT software package for very large molecular or even nanoscale systems. Runs on NVIDIA GPUs and 64-bit Linux, has heavily optimized CUDA code. Proprietary, trial licenses available PetaChem LLC: TINKER: I Yes Yes Yes Yes I I Yes Yes Software tools for molecular design-Tinker ...
Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is a molecular dynamics program from Sandia National Laboratories. [1] LAMMPS makes use of Message Passing Interface (MPI) for parallel communication and is free and open-source software, distributed under the terms of the GNU General Public License.
List of quantum chemistry and solid state physics software; Comparison of software for molecular mechanics modeling; Comparison of nucleic acid simulation software; Molecular design software; Molecule editor; www.molsoft.com
ms2 contains two molecular simulation techniques: molecular dynamics (MD) and Monte-Carlo. ms2 supports the calculation of vapor-liquid equilibria of pure components as well as multi-component mixtures. Different Phase equilibrium calculation methods are implemented in ms2.
Tinker, previously stylized as TINKER, is a suite of computer software applications for molecular dynamics simulation. The codes provide a complete and general set of tools for molecular mechanics and molecular dynamics, with some special features for biomolecules. The core of the software is a modular set of callable routines which allow ...
Along with the molecular dynamics program, the Desmond software also includes tools for minimizing and energy analysis, both of which can be run efficiently in a parallel environment. Force fields parameters can be assigned using a template-based parameter assignment tool called Viparr . [ 11 ]
Materials Studio is software for simulating and modeling materials. It is developed and distributed by BIOVIA (formerly Accelrys), a firm specializing in research software for computational chemistry, bioinformatics, cheminformatics, molecular dynamics simulation, and quantum mechanics.
This category contains pages about software used for molecular dynamics simulations. Pages in category "Molecular dynamics software" The following 37 pages are in this category, out of 37 total.