Linux4Chemistry (Posts about Fortran)https://linux4chemistry.github.io/enTue, 26 Sep 2017 21:27:23 GMTNikola (getnikola.com)http://blogs.law.harvard.edu/tech/rss2Dhttps://linux4chemistry.github.io/posts/2d.htmll4c<p>2D is a numerical Hartree-Fock program for diatomic molecules.</p>FortranGPLQuantum Mechanicshttps://linux4chemistry.github.io/posts/2d.htmlSun, 03 Mar 2013 23:00:00 GMTABINIThttps://linux4chemistry.github.io/posts/abinit.htmll4c<p>ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis. Excited states can be computed within the Time-Dependent Density Functional Theory (for molecules), or within Many-Body Perturbation Theory (the GW approximation).</p>FortranGPLQuantum Mechanicshttps://linux4chemistry.github.io/posts/abinit.htmlSun, 03 Mar 2013 23:00:00 GMTBIGMAChttps://linux4chemistry.github.io/posts/bigmac.htmll4c<p>BIGMAC stands for Beyond Impressive Goals of Mechanical Artificial Computations. It uses Configurational Bias Monte Carlo (CBMC) to compute thermodynamic properties of flexible molecules. It has been used to study the adsorption behavior of linear and branched alkanes in zeolites and the vapour-liquid equilibrium of linear and branched alkanes.</p>FortranGPLThermodynamicshttps://linux4chemistry.github.io/posts/bigmac.htmlSun, 03 Mar 2013 23:00:00 GMTCP2Khttps://linux4chemistry.github.io/posts/cp2k.htmll4c<p>CP2K can perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. Density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials.</p>FortranGPLMolecular DynamicsQuantum Mechanicshttps://linux4chemistry.github.io/posts/cp2k.htmlSun, 03 Mar 2013 23:00:00 GMTEspoirhttps://linux4chemistry.github.io/posts/espoir.htmll4c<p>Espoir solves crystal structures from powder diffraction data using the direct space approach.</p>CrystallographyFortranGPLhttps://linux4chemistry.github.io/posts/espoir.htmlSun, 03 Mar 2013 23:00:00 GMTGnu Xtal Systemhttps://linux4chemistry.github.io/posts/gnu-xtal-system.htmll4c<p>The Gnu Xtal System is a package of over sixty crystallographic programs for calculations ranging from the reduction of raw diffraction intensities, to the solution, refinement and publication of crystal structures. These are applicable to X-ray, neutron and electron diffraction analyses, including charge density studies. The package contains interactive graphics tools.</p>CrystallographyFortranGPLhttps://linux4chemistry.github.io/posts/gnu-xtal-system.htmlSun, 03 Mar 2013 23:00:00 GMTGRINSPhttps://linux4chemistry.github.io/posts/grinsp.htmll4c<p>GRINSP is a Monte Carlo code (FORTRAN) for the prediction of inorganic structures built up from defined polyhedra.</p>CrystallographyFortranGPLhttps://linux4chemistry.github.io/posts/grinsp.htmlSun, 03 Mar 2013 23:00:00 GMTGROMACShttps://linux4chemistry.github.io/posts/gromacs.htmll4c<p>GROMACS is a versatile package for performing molecular dynamics. Some features of the software: standard MD simulations, energy minimizations, NMR refinement using NOE data, high performance due to well optimized code and smart algorithms, automatic topology generation from a building block library, flexible force field usage, non-equilibrium MD, many analysis and preprocessing tools.</p>AssemblyCFortranGPLMolecular Dynamicshttps://linux4chemistry.github.io/posts/gromacs.htmlSun, 03 Mar 2013 23:00:00 GMTMCCCS Towheehttps://linux4chemistry.github.io/posts/mcccs-towhee.htmll4c<p>MCCCS Towhee is a Monte Carlo molecular simulation code which can be used for the prediction of fluid phase equilibria using a wide variety of atom-based force fields and several ensembles (Gibbs, Canonical, Isobaric-isothermal and Grand Canonical). It has also been extended for use with solid (or porous) phases.</p>CFortranGPLMolecular Dynamicshttps://linux4chemistry.github.io/posts/mcccs-towhee.htmlSun, 03 Mar 2013 23:00:00 GMTMcMaillehttps://linux4chemistry.github.io/posts/mcmaille.htmll4c<p>McMaille is a program for indexing powder diffraction patterns by Monte Carlo and grid search.</p>CrystallographyFortranGPLhttps://linux4chemistry.github.io/posts/mcmaille.htmlSun, 03 Mar 2013 23:00:00 GMT