Search Results for "set"

...In particular, ECTk can be extended to satisfy the needs for a particular application. It is for example possible to drive, besides a potensiostat, simultaneously other instruments like a rotating electrode set-up.

This project aims to provide a set of routines to easily read in and manipulate the output of the Heidelberg MCTDH code. The goal is to enable a new user to quickly get started with writing custom analysis programs. Also, it should enable more experienced users (== us) to write small, clean, and testable analysis programs, something that seems incompatible with the Fortran-77 code of the Heidelberg MCTDH package.

Chemfiles is a modern and high-quality library for reading and writing trajectory files created by computational chemistry simulations program. These trajectories contains atomic positions, velocities, names, topology and sometimes more. 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...

We present an improved ball and stick representation called HyperBalls. This type of depiction is particularly useful to represent dynamic phenomena, such as the evolution of non covalent bonds and takes advantage of GPU capabilities. HyperBalls are now fully integrated into the UnityMol software and are actively developed in that context. You will find the most up-to-date versions of the shaders in the http://unitymol.sourceforge.net project.

A software to control a scanning ion conductance microscope, set up as described in http://www.blackwell-synergy.com/doi/abs/10.1046/j.1365-2818.2003.01248.x

Moleculizer is a tool for simulating and generating biochemical reaction networks that are specified through a set of rules for protein-protein interactions.

Drchem is a set of various tools useful in my scientific work (I'm a chemist) e.g. GPC calculations, bibliography managment, some of perl scripts helpful in plots/graphs processing.

ConGENER package is a set of combinatorial-computational tools to study families of halogen substituted molecules, so called congeners.

This project provides an "embedded expert system", i.e. a limited ability inference engine, with a demo rule set, taken from the field of X-ray Photoelectron Spectroscopy.