Search Results for "simple-xml"

A very simple program. For balancing chemical equations and for converting units (Temperature, Weight, Pressure, Volume, Radiation, etc). It is coded with Qt Creator For Win 64 bit and Linux 64 bit, using Qt lib. I am working on a Linux version. I have tested it with Kubuntu 18.04 and 20.10 and OpenSUSE Tumbleweed. It is 64 bit. I compiled with Qt Creator.

qmol is a simple molecular weight calculator, available for Linux and Windows, derived from Tomislav Gountchev's KMol. You can enter a formula, (e.g. CH3(CH2)2OH) and get its molecular weight (60.0959 g/mol) and its elemental composition (C3H8O: C 59.96; H 13.42; O 26.62 %). See the features list below for more details or consult the wiki page: https://sourceforge.net/p/qmol/wiki/Home/.

...Running simulations produce enormous amounts of data, which has to be post-processed to extract physical information about the simulated system. Chemfiles provides an interface to access this information which is - unified: the same code will work with all the supported formats; - simple: the interface is easy to use and extensively documented. This is only a mirror of the main repository, development of chemfiles happens on Github, at https://github.com/chemfiles/chemfiles/

This software searches the potential energy surface of small to medium size atomic systems for global minima using quantum ab initio techniques. It performs bond rotations and molecule translations and rotations on a Linux cluster with MPI.

A simple software to extract useful data from gaussian log files.

ContactAngle is a simple and easy-to-use program to extract contact angles from videos of liquid droplets on a surface.

Formol - a simple command-line molar weight calculator that understand the chemical notations.

EXTREMA is an interactive program with publication quality graphics and mathematical analysis capabilities. EXTREMA can be GUI and/or command driven. The command language includes conditional branching, looping and subroutine calling constructs.

Oscilib (Open Science Library) aims to be a comprehensive suite of programs that provide a simple useful way to solve common scientific and mathematical problems.

GParticles is a tool to simulate the growth behaviour of two- and three-dimensional nano particles based on a simple grid model, with adjustable (time-dependent) concentrations of the particle's different components.

ElementViewer visualizes the elements of the PSE in 3d using the Bohr model.

PyMOlyze is a graphical program to analyze the results of quantum chemistry (HF/DFT) calculations. Features include various population analyses, fragment analysis, monitoring structures during an optimization, and a simple, but powerful, XYZ editor.