Highlights with ‘scripting’

How to run multiple PLAMS jobs through SLURM (video tip of the week)

In this video tip of the week, we’ll show how easy it is to run several PLAMS jobs through the SLURM queueing system, both on one and across several nodes. See also the PLAMS cookbook...

AMS Workflow: Diffusion barrier from Arrhenius plot (video tip of the week, new tutorial)

The diffusion coefficient follows an Arrhenius behavior with respect to the temperature. In this video, we show how to calculate and visualize the prefactor D0 and barrier ΔE with the help of a PLAMS workflow...

Detecting reactions from MD trajectories: ChemTraYzer2 (video tip of the week)

In this video tip of the week, Ole shows how to automatically obtain elementary reactions and rate constants from reactive MD trajectories. The video is based on the step-by-step tutorial Detecting reactions from MD trajectories.

Job opening: Scientific Software Python Developer

NOTE: We are no longer accepting applications. SCM is a growing scientific software company in Amsterdam that makes computational chemistry work for thousands of customers in both industry and academia. Our flagship product, the Amsterdam...

Substituent Screening with PLAMS (video tip of the week, new tutorial)

In this video tip of the week, Ole combines two workflows from the PLAMS manual for a quick example of automatic substituent screening with successive filtering by TD-DFT excitation energies.

AMS polymer builder: Generating periodic polymer structures (video tip of the week)

In this 11th video tip of the week, Ole talks about to take molecular structures generated by the polymer builder and pack them into a periodic box for property estimation such as the glass transition...

Tip of the week: cookbook for python scripting; how-to on Windows

Ole’s 2nd tip of the week video demonstrates how to use python scripting with PLAMS on Windows. The python cookbook is a good place to start to pick up recipes to build your own workflows...

Generate structures for substituent effect screening

Screening substituent patterns of a base compound is a common task in computer aided materials design. In a new tutorial we demonstrate how you can use adfprep to generate a large pool of new structures...

PhD position computational material science: designing quantum dots

A PhD position is available with Ivan Infante to use machine learning and advanced python workflows for predicting suitable precursors for new and improved quantum dots for solar cells and displays. The work will be...