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Subject:
Emisor:
Sofia Calero Diaz <[log in para visualizar]>
Reply To:
Sofia Calero Diaz <[log in para visualizar]>
Fecha:
Tue, 21 Sep 2021 14:41:56 +0200
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Dear Colleague,

It is a pleasure to announce the 2022 workshop/school on the (i)RASPA 
software for simulation and visualization of porous materials and 
fluids.

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.

See the flyer in the attachment.

Registration is free but compulsory via www.iraspa.org

Feel free to forward to colleagues/students who may be interested,

On behalf of the organizers,

David Dubbeldam

Randy Snurr

Juan José Gutierrez Sevillano

Thijs J.H. Vlugt

Sofia Calero

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