Open Source Perl Physics Software

MCX is a GPU-accelerated, general-purpose, physically-accurate and feature-rich 3-D light transport simulator. It is one of the fastest simulators because it can use tens of thousands of GPU threads to simulate photons in parallel.

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

IFEFFIT is a library and set of interactive programs for the analysis of x-ray absorption fine-structure (XAFS) data. IFEFFIT combines state-of-the-art analysis algorithms with graphical display of XAFS data, and general data manipulation. It can be

The program does nmr product operator calculations for one, two, three and four spins. Receiver phase cycling is possible in conjunction with pulse phase cycling to simulate coherence pathway selection. An extensive manual and help files are included. Currently running under Linux and Windows.

QCS is a quantum computer simulation written by Philipp Jungmann, Torsten Mandel and Maximilian Plenert as a software project under Dr. Michael Winckler (IWR) and Dr. Jian-Wei Pan (PI), University of Heidelberg.

RYUON : many-particle simulation suite

The Blue Obelisk Data Repository lists many important chemoinformatics data such as element and isotope properties, atomic radii, etc. including references to original literature. Developers can use this repository to make their software interoperable.

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 experiment using a sliding window of a user-specified size, calculates overall parameters (I(0), Rg, Dmax and MW) and predicts the folding state (folded/unfolded) of the sample. Applications of DATASW are illustrated for several proteins with various oligomerization behaviors recorded at different beamlines. If you use DATASW in your work, please, cite: Shkumatov A.V. & Strelkov S.V. (2015) Acta Cryst. D71, 1347–1350

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.

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.

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.

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

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.

The MetCal/SPA package provides diagnostic resources for users and developers of meteorological apps. The Shared Procedure Archive is a dynamic set of file I/O, analysis routines and APIs for third party packages accessible through the MetCal GUI.

The Open Source Space Flight Dynamics (OSSFD) project is intended to provide the community with an open source solution to space flight dynamics.

PDFgetN is a program to process total scattering data obtained on neutron time-of-flight powder diffractometers and to obtain the atomic pair distribution function (PDF).

A set of PERL scripts that form the basis for a (flexible) lab experiment controlling system. GPIB and RS232 device controlling are planned to be part of the base system and not part of the experiment programming. Research life should be easier this way.

Pung96's Condor Utils

The Software for Controlling Testing Equipment - has been designed to automate data acquisition and equipment control. Written in Perl, uses the SCPI language to communicate with instruments via RS-232 (serial) or USB ports.

toolbox with information and programs for Computer Aided Innovation The scientific background of Skidbladnir is known as the Theory of Inventive Problem Solving; in English abbreviated as TIPS or TRIZ, in German as TRIS.

Thermocouple Scripts. Thermocouples generate a voltage at a given temperature. The relationship isn't simple. There are published tables, but the format can be awkward. This project supplies tools to find, parse, plot, and curve-fit thermocouple data.

bubble_wrap is a suite of programs written in PERL. It takes sensor data from conductive needle probes, impedance probes, or optical fiber probes and produces bubble velocity and local gas hold-up measurements. These probes are typically used to charact

free2bind a suite of general purpose bioinformatics tools for computing the minimum free energy (the most stable) binding between two separate RNA molecules.

htcontrol is a software to control high-temperature single crystal XRD experiments on a STOE IPDS II or 2T diffractometer platform. A Manson SDP2210 power unit is needed as well as the ICP DAS I7019 data acquisition interface (amount of investment approx. 600 EUR). htcontrol is written in Perl and runs on a cygwin platform to be installed on the WinXP/10 host. Data collections are performed with Stoe's WinXpose (>=1.7.3) via the non-interactive XML interface. For details see: J. Appl. Crystallogr. 42(1), 140-142, DOI:10.1107/S0021889808035607

'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.