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Avogadro is a molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, ... Molecular design software;
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 ...
ACD/ChemSketch allows for both basic structure drawing and importation of 3D and 2D .MDL files from other molecular modelling programs. ChemSketch has been favorably compared to other molecular modelling software, especially ChemDraw, based on its ability to display a wide range of structural components and the ease of creating complex structures quickly.
‡ 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.
This is a list of notable software systems that are used for visualizing macromolecules. [1] Name Data License ... Avogadro: MM XRD MD: Free open-source, GPL C++, ...
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.
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 ...
VMD visualization of a 1-billion atom aerosolized SARS-CoV-2 virion, rendered with Tachyon on a workstation with 1TB RAM.. Visual Molecular Dynamics (VMD) is a molecular modelling and visualization computer program. [2]