Examples

The PLAMS examples use the Amsterdam Modeling Suite. Get a license or free trial from www.scm.com.

Note about $AMSBIN for external Python environments

If you run PLAMS with amspython (recommended), then you most likely have already set the $AMSBIN environment correctly and can ignore the rest of this message.

If you do not use amspython but a custom Python environment, make sure that the AMSBIN environment variable is properly set.

You can test this by typing $AMSBIN/amspython -h in a terminal: this should print the help message.

If this is not the case, see the AMS Installation documentation for details.

Getting Started

Molecule analysis

MD trajectory analysis

Benchmarks

Workflows

COSMO-RS and property prediction

For more examples, see the COSMO-RS documentation.

Packmol and AMS-ASE interfaces

ParAMS, Simple Active Learning, and pyZacros

See the respective documentation pages:

Other AMS calculations

Pymatgen

Pre-made recipes

The examples presented in here are simple job types built using basic PLAMS elements. They are shipped with PLAMS in the recipes subpackage and can be directly used in your scripts. In other words, the code presented there is already included in PLAMS and (unlike examples from two other sections) does not need to be copied to your script. The source code of recipes modules is presented here to demonstrate how easy it is to build on top of existing PLAMS elements and create your own fully customized job types.