Newton-X

Description

NX is a general-purpose program package for simulating the dynamics of electronically excited molecules and molecular assemblies. It is a platform for performing all steps of the simulation, from the generation of the initial conditions to the statistical analysis of the results. The dynamics simulations are based on Mixed quantum-classical methods, which allow including nonadiabatic effects and treating the nuclei in full dimensionality.

License

NX is distributed free of charge for non-commercial non-profit use.

Usage

Upcoming modulesystem change alert!

Due to large number of applications and their versions it is not practical to keep them explicitly listed at our wiki pages. Therefore an upgrade of modulefiles is underway. A feature of this upgrade will be the existence of default module for every application. This default choice does not need version number and it will load some (usually latest) version.

You can test the new version now by adding a line

source /cvmfs/software.metacentrum.cz/modulefiles/5.1.0/loadmodules

to your script before loading a module. Then, you can list all versions of newton-x and load default version of newton-x as

module avail newton-x/ # list available modules
module load newton-x   # load (default) module

If you wish to keep up to the current system, it is still possible. Simply list all modules by

module avail newton-x

and choose explicit version you want to use.

Documentation

On-line documentation is available.

Homepage

URL: https://newtonx.org/