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fold.it download page Archived 2011-04-04 at the Wayback Machine: FoldX: I Yes Yes No No No No No No Energy calculations, protein design Proprietary, commercial or gratis CRG: GROMACS: No No Yes Yes No [2] Yes I Yes [3] Yes High performance MD Free open source GNU GPL: gromacs.org: GROMOS: No No Yes Yes Yes Yes Yes Yes Yes Intended for biomolecules
Molecular Operating Environment (MOE) is a drug discovery software platform that integrates visualization, modeling and simulations, as well as methodology development, in one package. MOE scientific applications are used by biologists, medicinal chemists and computational chemists in pharmaceutical, biotechnology and academic research.
List of free analog and digital electronic circuit simulators, available for Windows, macOS, Linux, and comparing against UC Berkeley SPICE. The following table is split into two groups based on whether it has a graphical visual interface or not.
Psi is an ab initio computational chemistry package originally written by the research group of Henry F. Schaefer, III (University of Georgia).Utilizing Psi, one can perform a calculation on a molecular system with various kinds of methods such as Hartree-Fock, Post-Hartree–Fock electron correlation methods, and density functional theory.
CASTEP is a shared-source academic and commercial software package which uses density functional theory with a plane wave basis set to calculate the electronic properties of crystalline solids, surfaces, molecules, liquids and amorphous materials from first principles. CASTEP permits geometry optimisation and finite temperature molecular ...
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.
MFEM is a free, lightweight, scalable C++ library for finite element methods that features arbitrary high-order finite element meshes and spaces, support for a wide variety of discretizations, and emphasis on usability, generality, and high-performance computing efficiency.