Una aplicación distribuida para la predicción de estructuras cristalinas de moléculas flexibles

BAZTERRA, FERRARO, FACELLI

SAN LUIS

Congreso; 91 REUNION NACIONAL DE FISICA; 2006

ASOCIACION FISICA ARGENTINA

In this contribution we describe a new distributed computing framework for crystal structure prediction that is capable of performing crystal structure searches for flexible molecules with an arbitrary number of molecules in the asymmetric cell and for any space group. The distributed computing framework includes a series of tightly integrated computer programs for generating the force fields, sampling possible crystal structures using a distributed parallel genetic algorithm (GA) and analyzing, sorting and archiving the most relevant crystal structures found by the GA. This framework can be used to predict the crystal structures of a large variety of organic molecules without any symmetry or unit cell size constrains. As an example, we report the results of the application of this new method for the prediction of the crystal structure of the elusive N-(2-dimetyl-4,5-dinitrophenyl)acetamide, a molecule for which its crystal structure proved to be one of the most difficult  cases in the last CSP2004  blind test for crystal structure prediction.