Messages

226

Input files and parameters / Re: The usage of block_file

« on: March 19, 2018, 02:08:45 PM »

For each specific case (i.e. framework), you need to define your own blocking pockets.

See for example: structures/zeolites/block/LTA_SI.block
You can put this file in your current directory, and then you can set:
BlockPockets                   yes
BlockPocketsFilename           LTA_SI
(see for example: examples/Non-Basic/MC_Adsorption_of_CO2_in_LTA4A_Sodium).

The blocking file looks something like:
32
0.0        0.0         0.0        4.0
0.5        0.0         0.0        4.0
0.0        0.5         0.0        4.0
0.5        0.5         0.0        4.0
.......

So first the number of pockets in the unit cell, then for each pocket the fractional position and the radius in Angstrom.
Everything within that radius from the given point will be blocked.

Also check the output-file to confirm your pockets have been properly read.

227

Input files and parameters / Re: "FlexibleDefinition" option is mandatory?

« on: March 19, 2018, 01:59:09 PM »

Checkout the example: examples/Advanced/Adsorption_of_CO2_in_Flexible_IRMOF-1_Fixed_Volume.
For a flexible framework  you need to specify:
(1) FlexibleFramework yes
(2) FrameworkDefinitions Dubbeldam2007FlexibleIRMOF-1
The first says that you treat the framework as flexible, the second specifies the force field file used.
For this example it is listed in 'framework/Dubbeldam2007FlexibleIRMOF-1/framework.def' and on 'make install' copied to '~/RASPA/simulations/share/raspa/framework/Dubbeldam2007FlexibleIRMOF-1/'
To use your own force-field you can
(1) copy this file in your current directory, so it will be read first.
(2) modify the force field for your specific case.

228

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.

229

Announcements / RASPA USA workshop announced, Northwestern University, 10 July - 13 July 2018

« on: March 01, 2018, 11:48:25 AM »

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

230

Announcements / RASPA EUROPE workshop announced, Delft, The Netherlands, 25 June - 28 June 2018

« on: March 01, 2018, 11:45:32 AM »

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