- PaSSion - A Package for Soft Matter Simulation
We develop and maintain PaSSion to perform molecular dynamics, Monte Carlo and Brownian dynamics simulations, especially for a variety of anisotropic model systems. - RBAA - Rigid Body Angle-Axis Framework
The RBAA framework provides a platform for GMIN, OPTIM and PATHSAMPLE, developed and maintained by the Wales group in Cambridge, to survey the underlying potential energy surface (PES) for a wide range of systems to analyse their structure, thermodynamics, and kinetics. A computational scheme that relied upon methodological development on the geometry optimisation of rigid bodies decorated with isotropic and anisotropic interaction sites underpins the RBAA framework. References: D. Chakrabarti and D. J. Wales, Phys. Chem. Chem. Phys. 11, 1970 (2009).
Simulations of rigid bodies in an angle-axis framework V. Ruehle, H. Kusumaatmaja, D. Chakrabarti, and D. J. Wales, J. Chem. Theory Comput. 9, 4026 (2013).
Exploring Energy Landscapes: Metrics, Pathways, and Normal-Mode Analysis for Rigid-Body Molecules
D. Chakrabarti, H. Kusumaatmaja, V. Ruehle, and D. J. Wales, Phys. Chem. Chem. Phys. 16, 5014 (2014).
Exploring Energy Landscapes: From Molecular to Mesoscopic Systems
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UNIVERSITY OF BIRMINGHAM
School of Chemistry |