Predicting polymorphism in molecular crystals using orientational entropy.

ABSTRACT: We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant polymorphs. This idea, however, conflicts with the fact that crystallization has a timescale much longer than that of molecular simulations. To bring the process within affordable simulation time, we enhance the fluctuations of a collective variable by constructing a bias potential with well-tempered metadynamics. We use as a collective variable an entropy surrogate based on an extended pair correlation function that includes the correlation between the orientations of pairs of molecules. We also propose a similarity metric between configurations based on t

SUBMITTER: Piaggi PM 

PROVIDER: S-EPMC6187181 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature