DICE: A Monte Carlo Code for Molecular Simulation Including the Configurational Bias Monte Carlo Method
Henrique Musseli Cezar, Sylvio Canuto, Kaline Coutinho
Abstract
-octane, neopentane, and 4-ethylheptane. Furthermore, a very complex molecule, boron subphtalocyanine, was simulated in vacuum and in aqueous solution showing the versatility of the new implementation. We show that the CBMC is a very good method to perform conformation sampling of complex moderately sized molecules (up to 150 atoms) in solution following the Boltzmann thermodynamic equilibrium distribution.
Topics & Concepts
Monte Carlo methodMolecular dynamicsStatistical physicsDiceComputer scienceCode (set theory)Computational scienceChemistryComputational chemistryPhysicsMathematicsGeometryStatisticsSet (abstract data type)Programming languageAdvanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesAdvanced NMR Techniques and Applications