Search Results for "open source workflow software"

A perl molecular toolkit designed to assist in general molecular modelling activities. Silico provides file format conversion, molecular manipulation and analysis and a simple way to write wrapper scripts around other preexisting software packages.

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....

Diversity assessments and comparisons of large compound databases require calculating similarities of millions of compounds in an affordable time. ParaSim addresses this challenge by parallelizing the calculations according to the number of computing cores available on a single machine. It is optimized for the throughput of very large numbers of query structures against very large numbers of reference structures. As as special feature, ParaSim allows to store and and to access frequently...

This project contains a custom version of the GROMACS molecular dynamics software package that helps users to choose parameters for the PME electrostatics model which produce a known error in the PME approximation for minimal computational cost.

ProgPorts is an administrative and easy user interface to hundreds of proteomics, molecular dynamics, and protein crystallography programs. It is a hybrid of the prog/setup system, developed at Johns Hopkins University, and GNU-Darwin ports system.

wacrgEIS is software developed for the West Australian Corrosion Research Group (wacrg) for analysis of Electrochemical Impedance Spectroscopy (EIS) data.