Picture by Sebastian Caro Ortiz
iRASPA/RASPA
Recent News
UvA Researchers Collaborate on New Handbook of Porous Materials
A group of authors including researchers and alumni from the Van ‘t Hoff Institute for Molecular Sciences (HIMS) have just completed a four-volume reference work covering the fundamentals and key applications of porous materials. This “Handbook of Porous Materials” will be published in November by World Scientific Publishers in a digital and a print edition.
BRICK-CFCMC, a New Monte Carlo Simulation Code for Forcefield Based Simulations in Open Ensembles
Brick-CFCM is new molecular simulation code for performing Monte Carlo simulations using state-of-the-art simulation techniques. The Continuous Fractional Component (CFC) method is implemented for simulations in the NVT/NPT ensembles, the Gibbs Ensemble, the Grand-Canonical Ensemble, and the Reaction Ensemble.
Advances, Updates, and Analytics for CoRE MOF 2019
Over 14,000 porous, three-dimensional metal–organic framework structures are compiled and analyzed as a part of an update to the Computation-Ready, Experimental Metal–Organic Framework Database (CoRE MOF Database). The updated database includes additional structures that were contributed by CoRE MOF users, obtained from updates of the Cambridge Structural Database and a Web of Science search.
Recent Workshops/Schools
iRASPA/RASPA Online School/Workshop
A half-day, online workshop on introduction to molecular simulation and visualization using the force-field based molecular simulation code RASPA. The combination with the visualization software iRASPA enables obtaining direct molecular insight. In this 1/2 day workshop, besides lectures on the basics of MD/MC, we will also demo the practical side of simulations using iRASPA/RASPA.
Chemical Nanoengineering School
This RASPA workshop is held at Wrocław University of Science and Technology (Wrocłow, Poland) as a Erasmus Mundus Master school and focuses on a practical understanding of molecular simulations of fluids, ionic liquids, and nanoporous materials and applying the RASPA molecular simulation code to practical examples. The duration is 3.5 days, with lectures in the morning and exercises in the afternoon.
USA RASPA School/Workshop
The USA RASPA workshop is held at Northwestern University (Evanston, IL) and focuses on a practical understanding of molecular simulations of fluids, ionic liquids, and nanoporous materials and applying the RASPA molecular simulation code to practical examples. The duration is 3.5 days, with lectures in the morning and exercises in the afternoon.
Recent Blog Posts
Best C/C++ Integrated Development Environment for Beginners
Settings up your computer for C++ programming can be daunting. For beginners, Xcode is the best IDE for macOS, the Visual Studio IDE is one of the most popular and best IDE on windows, and QtCreator is a good choice on Linux. Installation and setup is straightforward, but the IDEs require significant disk storage.
Visual Studio Code C/C++/Fortran with Multiple Source Files
Visual Studio Code is a free source-code editor made by Microsoft for Windows, Linux and macOS. C/C++ support for Visual Studio Code is provided by a Microsoft C/C++ extension to enable cross-platform C and C++ development on Windows, Linux, and macOS. The Code Runner extension allows execution of single files. For project compilation, consisting of multiple files, the C/C++ Makefile Project extension can be used.
iRASPA M1 MacBook 13-inch GPU speedtest
The new M1 MacBook Pro 13-inch has a shared CPU/CPU memory architecture. Here we compare the speed of the Apple M1 GPU to some other Macs. The results for the Apple M1 are excellent. They are on par with the Radeon Pro 560X and faster for up to about a thousand atoms.