Path integral molecular dynamics within the grand canonical-like adaptive resolution technique: Simulation of liquid water

The Journal of Chemical Physics
Animesh Agarwal, Luigi Delle Site

Abstract

Quantum effects due to the spatial delocalization of light atoms are treated in molecular simulation via the path integral technique. Among several methods, Path Integral (PI) Molecular Dynamics (MD) is nowadays a powerful tool to investigate properties induced by spatial delocalization of atoms; however, computationally this technique is very demanding. The above mentioned limitation implies the restriction of PIMD applications to relatively small systems and short time scales. One of the possible solutions to overcome size and time limitation is to introduce PIMD algorithms into the Adaptive Resolution Simulation Scheme (AdResS). AdResS requires a relatively small region treated at path integral level and embeds it into a large molecular reservoir consisting of generic spherical coarse grained molecules. It was previously shown that the realization of the idea above, at a simple level, produced reasonable results for toy systems or simple/test systems like liquid parahydrogen. Encouraged by previous results, in this paper, we show the simulation of liquid water at room conditions where AdResS, in its latest and more accurate Grand-Canonical-like version (GC-AdResS), is merged with two of the most relevant PIMD techniques avai...Continue Reading

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Citations

May 24, 2016·Journal of Chemical Theory and Computation·Karsten KreisRaffaello Potestio
Jul 8, 2016·Journal of Chemical Theory and Computation·Karsten KreisAoife C Fogarty
Aug 1, 2016·The Journal of Chemical Physics·Karsten Kreis, Raffaello Potestio
Jul 14, 2016·Journal of Chemical Theory and Computation·Julija ZavadlavMatej Praprotnik
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Sep 15, 2017·European Biophysics Journal : EBJ·Julija ZavadlavMatej Praprotnik
Mar 18, 2016·Physical Review. E·Luigi Delle Site
Apr 16, 2018·The Journal of Chemical Physics·Jason A Wagoner, Vijay S Pande
Nov 18, 2018·The Journal of Chemical Physics·B Shadrack Jabes, L Delle Site
Nov 15, 2016·Physical Review. E·Jinglong ZhuLuigi Delle Site
Oct 22, 2018·The Journal of Chemical Physics·Linfeng ZhangWeinan E
Jul 17, 2018·The Journal of Chemical Physics·Christian KrekelerLuigi Delle Site
Feb 15, 2018·Journal of Chemical Theory and Computation·Julija ZavadlavMatej Praprotnik

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