Avant-garde Materials Simulation

UICR 2014 - GRACE Workshop in Montreal

The workshop is an introduction to the GRACE program, which achieved the highest success rates in the 2015 , 2010 and 2007 Cambridge blind tests on the crystal structure prediction (CSP) of organic molecules. GRACE features two fully automated modules, CSP Factory and Force Field Factory , for the execution of crystal structure prediction studies, and for the generation of tailor-made force fields, respectively.

GRACE and its command line interface have been specifically designed to be used on high-performance computing clusters.

The workshop consists of a theory section (1.5 hours) and a hands-on tutorial section (2.5 hours). Participants will have the opportunity to learn :
- how to submit large collections of structural models to a high-performance computing cluster for energy minimization;
- how to verify the validity of crystal structure solutions by DFT-D calculations ;
- how to generate tailor-made force fields and how to perform crystal structure predictions.

Participants will log in to the computing cluster used during the workshop from their own lap-tops. All participants will be given the opportunity to test the login procedure with our system administrator some days prior to the workshop.