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Topics - David Dubbeldam

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Announcements / RASPA workshop announced (online) 20 January 2022
« on: September 22, 2021, 03:01:20 PM »
This workshop/school focuses on a practical understanding of visualization and molecular simulation of nanoporous materials and fluids, using iRASPA and RASPA. RASPA is well known for force field-based molecular simulation of adsorption and diffusion in nanoporous materials (such as MOFs and zeolites), as well as studying thermodynamic and transport properties of complex fluids. The combination with the visualization software iRASPA enables obtaining direct molecular insight. In this 1-day workshop, besides lectures on the basics of MD/MC, we will also consider the practical side of simulations using iRASPA/RASPA: setting up the system, constructing input files for molecules and frameworks, setting up a force field, understanding input settings, and analyzing the output. The workshop will be online.

https://iraspa.org/workshops/iraspa-raspa-online-workshop-2022/

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Announcements / New review on force fields
« on: September 30, 2019, 07:41:57 PM »
An open access review that potentially could be of interest to some members on the forum, especially those that are interested in force fields, force field types and design, implementation (gradients, second derivatives, strain derivatives), Ewald summation, polarization, optimization, parameterization, Machine Learning, and General-Purpose GPU computing:
https://onlinelibrary.wiley.com/doi/10.1002/adts.201900135

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RASPA Workshops: Molecular simulations for adsorption and diffusion in nanoporous materials, modeling of ionic liquids, and other applications

The workshops focus on a practical understanding of molecular simulations of fluids, ionic liquids, and nanoporous materials, and applying the RASPA software. The duration is 3.5 days, with lectures in the morning and exercises in the afternoon. The content of the Europe and US workshops is identical. Participants will learn the theoretical foundations of Molecular Dynamics (MD) and Monte Carlo (MC), as well as the practical side of performing molecular simulations: setting up the system, constructing input files for molecules and frameworks, setting up a force field, understanding input settings, and analyzing the output. We will use our publicly available code RASPA, but the gained knowledge and understanding are also directly applicable to other software. Participants will need to bring their own laptop (Mac, Linux, Windows).

Topics: (1) introduction to MD, MC; (2) studying adsorption and diffusion in porous materials (e.g. zeolites, MOFs); (3) Fluid and ionic liquid properties; (4) vapor-liquid equilibrium; (5) advanced simulation methods; (6) applying RASPA to industrial relevant systems.

Registration link:
RASPA Europe workshop at Wroclaw, Poland

More info:
Preliminary course schedule

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Announcements / iRASPA 1.1.5
« on: April 10, 2018, 02:36:16 PM »
What's new in this version:
• Greatly improved drag and drop, and copy and paste, for the project- and scene-panes (using concurrent background queues).
• Added and modified the 'New"-menu item under 'File'.
• Properly implemented the add- and remove-buttons for the project- and scene-panes.
• Many, many bug-fixes for crystal, molecular crystal, protein crystal, molecule, and protein.
• Updated for Swift 4.1.

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Announcements / iRASPA in the news
« on: March 29, 2018, 02:53:06 PM »
Folia is the medium outlet, for and by students, teachers, and employees of the University of Amsterdam (UvA):
https://www.folia.nl/wetenschap/120254/chemicus-maakt-app-om-moleculen-in-3d-te-analyseren

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Announcements / iRASPA 1.1.4
« on: March 27, 2018, 10:08:59 AM »
What's new in this version:
• Mouse editing of atoms (translate selected atoms with option-command-drag).
• Set precision of space-group detection.
• Dragging of pdb-, xyz-, and POSCAR-files into the project pane from the Finder.
• Bug-fixes.

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Announcements / iRASPA 1.1.3
« on: March 15, 2018, 07:00:51 PM »
What's new in this version:
• VASP POSCAR/CONTCAR importing/exporting.
• Bug-fixes.

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RASPA Workshops: Molecular simulations for adsorption and diffusion in nanoporous materials, modeling of ionic liquids, and other applications

The workshops focus on a practical understanding of molecular simulations of fluids, ionic liquids, and nanoporous materials, and applying the RASPA software. The duration is 3.5 days, with lectures in the morning and exercises in the afternoon. The content of the Europe and US workshops is identical. Participants will learn the theoretical foundations of Molecular Dynamics (MD) and Monte Carlo (MC), as well as the practical side of performing molecular simulations: setting up the system, constructing input files for molecules and frameworks, setting up a force field, understanding input settings, and analyzing the output. We will use our publicly available code RASPA, but the gained knowledge and understanding are also directly applicable to other software. Participants will need to bring their own laptop (Mac, Linux, Windows).

Topics: (1) introduction to MD, MC; (2) studying adsorption and diffusion in porous materials (e.g. zeolites, MOFs); (3) Fluid and ionic liquid properties; (4) vapor-liquid equilibrium; (5) advanced simulation methods; (6) applying RASPA to industrial relevant systems.

Registration link:
RASPA USA workshop at Northwestern University, Evanston, IL, USA

More info:
Preliminary course schedule

11
RASPA Workshops: Molecular simulations for adsorption and diffusion in nanoporous materials, modeling of ionic liquids, and other applications

The workshops focus on a practical understanding of molecular simulations of fluids, ionic liquids, and nanoporous materials, and applying the RASPA software. The duration is 3.5 days, with lectures in the morning and exercises in the afternoon. The content of the Europe and US workshops is identical. Participants will learn the theoretical foundations of Molecular Dynamics (MD) and Monte Carlo (MC), as well as the practical side of performing molecular simulations: setting up the system, constructing input files for molecules and frameworks, setting up a force field, understanding input settings, and analyzing the output. We will use our publicly available code RASPA, but the gained knowledge and understanding are also directly applicable to other software. Participants will need to bring their own laptop (Mac, Linux, Windows).

Topics: (1) introduction to MD, MC; (2) studying adsorption and diffusion in porous materials (e.g. zeolites, MOFs); (3) Fluid and ionic liquid properties; (4) vapor-liquid equilibrium; (5) advanced simulation methods; (6) applying RASPA to industrial relevant systems.

Registration link:
RASPA EUROPE workshop at Delft University of Technology, Delft, The Netherlands

More info:
Preliminary course schedule

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