Search Results for "fortran gnu"

XDrawChem is an application for drawing and analyzing chemical structures and reactions. Please visit the website for full details. Download source and binary releases here, and clone the source from GitHub at the external link above.

Open source steam property routines in C. Implements the IAPWS-IF97 steam tables from the International Association for the Properties of Water and Steam. Includes two-way property solvers and test suite. Can be used from C/C++, Fortran, Python, LabVIEW, Octave and ASCEND.

Although many potential applications exist in chemistry and material science, software to allow the general application of de novo structure-based design methods in supramolecular chemistry was non-existent. To address this limitation we created HostDesigner, a code that builds and evaluates millions of molecules in minutes. This command line executable builds 3D molecular structures by covalently connecting user-defined input fragments with pre-computed hydrocarbon fragments from a library....

A Suite of Programs implementing a fast approach to the Debye Function Analysis (DFA) of powder diffraction data from nanocrystalline and/or non-ordered materials. See J. Appl. Cryst. 2015, 48, 2026-2032

I.S.A.A.C.S. Interactive Structure Analysis of Amorphous and Crystalline Systems is a cross-platform software developed to analyze the structural characteristics of three-dimensional models built by computer simulations.

SunlightDPD provides a home for open source codes related to the dissipative particle dynamics (DPD) simulation method. Currently the file release contains the HNC integral equation code.

PLASMAKIN is a package to handle physical and chemical data used in plasma physics modeling and to compute gas-phase and gas-surface kinetics data: particle production and loss rates, photon emission spectra and energy exchange rates.

(We have migrated this project to github [June 1 2015)] http://github.com/msg-byu/enumlib). The source files have been removed from sourceforge. Go to github (link above) for the latest copy. <<<< OLD SUMMARY >>>> A Fortran 95 implementation of an algorithm for generating derivative structures of a parent lattice. The algorithm is discussed in detail in: Gus L. W. Hart and Rodney W. Forcade, "Algorithm for generating derivative structures," Phys. Rev. B 77 224115 (26 June 2008)...

Cca-forum unifies the Common Component Architecture tools and tutorial. It includes the CCA specifications, the Ccaffeine framework for HPC, and related tools. These support multilanguage scientific and parallel computing.

NOSE is a package for simulation of linear and non-linear optical and infrared spectra, including absorption, fluorescence, circular dichroism, pump-probe, photon echo and other.

A reactor solver which uses stochastic particle methods to model particle population balances. This code is developed by the CoMo group in the chemical engineering department at the university of Cambridge (como.cheng.cam.ac.uk).

GVIB is a user friendly package for vibrational analysis. Given a molecular geometry, it will calculate vibrational frequencies and intensities using anharmonic internuclear potential.

ReactionLab is a software package aimed for a unified computer environment to kinetic modeling of chemical reaction systems. The present implementation is founded on Matlab and Java-Swing GUI, with an interface to legacy C (and Fortran) codes.

ProtoFit is software for modeling the acid/base behavior of surfaces. The software is used for parameterizing surface protonation models and for visualization of potentiometric titration data.

PFMD performs a Molecular Dynamics simulation of some polarizable fluids at the liquid state by means of a dissociable potential. Supported molecules are H2O (water) and MX3, where M is a metal among Al, Fe, or Ga and X is a halogen among Cl, Br, or I.

OpenChem Workbench is an enterprise software suite designed for creating, saving, searching, and exchanging chemical data. It uses existing tools (NIST, Gaussian, CHEMKIN) and its own (easy molecule building, mechanism management, group additivity, etc.)