In this 10th video tip of the week, Ole talks about the two thermostats in the AMS MD driver and gives pointers on which thermostat to use and how to set the damping constants.
In this 9th video tip of the week, Ole demonstrates how the PES point characterization can confirm your transition state in a fraction of the time a full frequency calculation will take. The transition state...
In this 8th video tip of the week, Ole introduces the ParAMS ReaxFF parametrization challenge. Take a look at the release notes of AMS2022 and the new ParAMS tutorials to see how ParAMS can help...
In this sixth video tip of the week, Ole showcases how to optimize a solvent or solvent system for an EHS compliant liquid-liquid extraction. The video is a GUI version of the solvent optimization tutorial...
In this fifth video tip of the week, Ole presents a new and much improved way to calculate diffusion coefficients from molecular dynamics trajectories with AMS2022. Tutorials: Li ion diffusion coefficients, Li ion discharge profile
In this fourth video tip of the week, Ole shares some of his favorite AMS GUI shortcuts with you: How to change the input units with a click, export data from the GUI and visualize...
In Ole’s 3rd tip of the week video, learn how to easily and quickly calculate thermodynamic properties of fluids with COSMO-RS, using vapor pressures of a mixture as an example. Our COSMO-RS module includes a...
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...
Ole will start a new series of short, tip of the week videos, with a brand new tip every Wednesday. First up: exporting results to spreadsheet using the AMSGUI. Also check out the documentation and...
Going to the American Chemical Society fall meeting in Boston? Fedor would love to talk to you about which keeps you busy scientifically! SCM will be at the expo at booth 1119 (Sun 5.30-7.30 pm,...