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The Molecular Operating Environment was developed by the Chemical Computing Group under the supervision of President/CEO Paul Labute. [3] Founded in 1994 [4] and based in Montreal, Quebec, Canada, this private company is dedicated to developing computation software that will challenge, revolutionize, and aid in the scientific methodology.
Free open source GNU GPL: Stockholm University: MOE: Yes Yes Yes Yes No No I Yes No Molecular Operating Environment (MOE) Proprietary: Chemical Computing Group: ms2: Yes Yes Yes Yes Yes No No No No direct on the fly computation of large number of thermophysical properties. Main application of ms2 is on fluids. Free open source: ms-2.de: OpenMM ...
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.
www .chemcomp .com. Chemical Computing Group is a software company specializing in research software for computational chemistry, bioinformatics, cheminformatics, docking, pharmacophore searching and molecular simulation. The company's main customer base consists of pharmaceutical and biotechnology companies, as well as academic research groups.
Gaussian / ˈɡaʊsiən / is a general purpose computational chemistry software package initially released in 1970 by John Pople [1][2] and his research group at Carnegie Mellon University as Gaussian 70. [3] It has been continuously updated since then. [4] The name originates from Pople's use of Gaussian orbitals to speed up molecular ...
The Vienna Ab initio Simulation Package, better known as VASP, is a package written primarily in Fortran for performing ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set. [2] The basic methodology is density functional theory (DFT), but the code ...
ChemDraw is a molecule editor first developed in 1985 by Selena "Sally" Evans, her husband David A. Evans, and Stewart Rubenstein [1][2] (later by the cheminformatics company CambridgeSoft). The company was sold to PerkinElmer in 2011. [3] ChemDraw, along with Chem3D and ChemFinder, is part of the ChemOffice suite of programs and is available ...
Website. www.lammps.org. 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.