Search Results for "command line tools"

'isotope' is a small command-line utility to calculate the isotope pattern for a given chemical formula. It allows to run calculations interactively, in batch mode, via the command line, or (using a webserver) via a web interface.

Small-angle X-ray scattering (SAXS) in solution is a common low-resolution method which can efficiently complement high-resolution information obtained by crystallography or NMR. Sample monodispersity is key to reliable SAXS data interpretation and model building. Beamline setups with inline high-performance liquid chromatography (HPLC) are particularly useful for accurate profiling of heterogeneous samples. The program DATASW performs averaging of individual data frames from HPLC-SAXS...

PSI is an open-source program for computing molecular properties using high-accuracy, ab initio, quantum mechanical models.

Quaternions are numbers with 4 parts: one for time, three for space.This project creates command line functions that generate thousands of points of quaternions, for the animation software. Think: analytical animation! See VisualPhysics.org examples.

Bike Power, calculates the power output and power consumption for bicycling.Given things like riding speed, body weight, hill grade, and wind speed it give you a table with power output and power consumption.

This is an extension to the standard 2D HF package (A Numerical Hartree-Fock Program for Diatomic Molecules by Jacek Kobus, Leif Laaksonen and Dage Sundholm) that adds some extra functionality.

KHorn is a universal easy to use CAS (Computer Algebra System). It will be usable for Physics, Chemistry, Mathematics and other natural sciences. KHorn is based on the GMP library.

CHIMP aims to provide a complete suite of tools for the investigation and modeling of chemical systems. It currently is able to parse chemical reaction mechanisms and run kinetic Monte Carlo simulations on the reacting system.

Pung96's Condor Utils