Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation
5 years ago

Flexible and Comprehensive Implementation of MD-PMM Approach in a General and Robust Code

Flexible and Comprehensive Implementation of MD-PMM Approach in a General and Robust Code
Giordano Mancini, Oliver Carrillo-Parramon, Vincenzo Barone, Andrea Amadei, Massimiliano Aschi, Sara Del Galdo
The Perturbed Matrix Method (PMM) approach to be used in combination with Molecular Dynamics (MD) trajectories (MD-PMM) has been recoded from scratch, improved in several aspects, and implemented in the Gaussian suite of programs for allowing a user-friendly and yet flexible tool to estimate quantum chemistry observables in complex systems in condensed phases. Particular attention has been devoted to a description of rigid and flexible quantum centers together with powerful essential dynamics and clustering approaches. The default implementation is fully black-box and does not require any external action concerning both MD and PMM sections. At the same time, fine-tuning of different parameters and use of external data are allowed in all the steps of the procedure. Two specific systems (Tyrosine and Uridine) have been reinvestigated with the new version of the code in order to validate the implementation, check the performances, and illustrate some new features.

Publisher URL: http://dx.doi.org/10.1021/acs.jctc.7b00341

DOI: 10.1021/acs.jctc.7b00341

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