Search Results for "linux space invaders"

We are proud to introduce version 5 of CAMPARI. We have added a number of new features, most notably a Python interface for interpreting user-supplied code (with the help of ForPy), a novel trajectory storage standard (with the help of libpqxx/PostgreSQL), and a module for performing transition path theory. Naturally, CAMPARI continues to provide the reference implementation of the ABSINTH force field paradigm and implicit solvation model. CAMPARI is a joint package for performing and...

.../2016. Sources and binaries are available. RMG is a density functional theory (DFT) based electronic structure code that uses real space grids to represent wavefunctions, charge densities and ionic potentials. Designed for scaleability it has been run successfully on systems with thousands of nodes and hundreds of thousands of CPU cores. It is currently under active development and contributions are gladly accepted.

SIMulation to EXPeriment is software that allows the direct comparison of simulation density information with that obtained from X-ray and neutron scattering experiments, by converting the simulation data to form factors. It also calculates volume probability distributions according to a space filling volumetric model. Written in C++ and Qt, SIMtoEXP has a very simple and easy to use GUI with interactive plotting. The software was originally developed by Norbert Kucerka. The code has been...