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Avogadro is a molecule editor and visualizer designed for cross-platform use in computational ... Free and open-source software portal; Molden; Gabedit; Molekel ...
The development of ORCA started in 1997, while Frank Neese was on his PostDoc at Stanford University.Since then the ORCA development went on, following Neese to his stations at the University of Bonn, the Max-Planck-Institute for Chemical Energy Conversion, and finally the Max-Planck-Institut für Kohlenforschung.
‡ Support for periodic systems (3d-crystals, 2d-slabs, 1d-rods and isolated molecules): 3d-periodic codes always allow simulating systems with lower dimensionality within a supercell. Specified here is the ability for simulating within lower periodicity.
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 ...
Avogadro: No No No Yes 94, 94s No Yes Balloon: No No No No 94 No No MMFF94-like BOSS: Yes No No No No No No CHARMM: Yes* Yes* Yes* Via CHARMM-GUI [2] Full MMFF94, but code rumored unmaintained No No * in standard distribution Gabedit: No Yes No Yes Yes No No Gaussian mm utility No Yes No No No No Yes Dreiding field available GROMACS: Yes Yes ...
A molecule editor is a computer program for creating and modifying representations of chemical structures.. Molecule editors can manipulate chemical structure representations in either a simulated two-dimensional space or three-dimensional space, via 2D computer graphics or 3D computer graphics, respectively.
This is a list of free and open-source software packages, computer software licensed under free software licenses and open-source licenses. Software that fits the Free Software Definition may be more appropriately called free software ; the GNU project in particular objects to their works being referred to as open-source . [ 1 ]
MOPAC is a computational chemistry software package that implements a variety of semi-empirical quantum chemistry methods based on the neglect of diatomic differential overlap (NDDO) approximation and fit primarily for gas-phase thermochemistry. [1]