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This is a list of software used to simulate the material and energy balances of chemical process plants. Applications for this include design studies, engineering studies, design audits, debottlenecking studies, control system check-out, process simulation, dynamic simulation, operator training simulators, pipeline management systems, production management systems, digital twins.
Comparison of software for molecular mechanics modeling. This is a list of computer programs that are predominantly used for molecular mechanics calculations. Biomolecular simulations, protein folding. Commercial version with multiple graphical front ends is sold by BIOVIA (as CHARMm), formerly Accelrys. Chemical reaction kinetics.
Modelled using WebMO. [ 1] Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [ 2] It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules, groups of molecules, and solids. [ 3]
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. [1]
Molecule editor. 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. Two-dimensional ...
Spartan is a molecular modelling and computational chemistry application from Wavefunction. [ 2 ] It contains code for molecular mechanics, semi-empirical methods, ab initio models, [ 3 ] density functional models, [ 4 ] post-Hartree–Fock models, [ 5 ] and thermochemical recipes including G3 (MP2) [ 6 ] and T1. [ 7 ]
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods.
Build and visualize molecule and periodic systems (crystal, structures, fluids...), animate trajectories, visualize molecular orbitals, density, electrostatic potential... visualize graph such IR, NMR, dielectric and optical tensors. Viewer currently used by RCSB-PDB and EMBL/PDBe. Contains a scripting language.