Validation of the general purpose tripos 5.2 force field

1989 ◽  
Vol 10 (8) ◽  
pp. 982-1012 ◽  
Author(s):  
Matthew Clark ◽  
Richard D. Cramer ◽  
Nicole Van Opdenbosch
Keyword(s):  
Force Field ◽  
General Purpose

Assessment of performance of the general purpose polarizable force field QMPFF3 in condensed phase

2008 ◽  
Vol 29 (8) ◽  
pp. 1242-1249 ◽  
Author(s):  
Alexander G. Donchev ◽  
Nikolay G. Galkin ◽  
Alexey A. Illarionov ◽  
Oleg V. Khoruzhii ◽  
Michael A. Olevanov ◽  
...  
Keyword(s):  
Force Field ◽  
Condensed Phase ◽  
General Purpose ◽  
Polarizable Force Field ◽  
Assessment Of Performance

scholarly journals Water properties from first principles: Simulations by a general-purpose quantum mechanical polarizable force field

2006 ◽  
Vol 103 (23) ◽  
pp. 8613-8617 ◽  
Author(s):  
A. G. Donchev ◽  
N. G. Galkin ◽  
A. A. Illarionov ◽  
O. V. Khoruzhii ◽  
M. A. Olevanov ◽  
...  
Keyword(s):  
Force Field ◽  
First Principles ◽  
General Purpose ◽  
Quantum Mechanical ◽  
Polarizable Force Field ◽  
Water Properties

scholarly journals Recent Advances toward a General Purpose Linear-Scaling Quantum Force Field

2014 ◽  
Vol 47 (9) ◽  
pp. 2812-2820 ◽  
Author(s):  
Timothy J. Giese ◽  
Ming Huang ◽  
Haoyuan Chen ◽  
Darrin M. York
Keyword(s):  
Force Field ◽  
General Purpose ◽  
Linear Scaling ◽  
Recent Advances ◽  
Quantum Force

scholarly journals A general-purpose machine-learning force field for bulk and nanostructured phosphorus

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Volker L. Deringer ◽  
Miguel A. Caro ◽  
Gábor Csányi
Keyword(s):  
Machine Learning ◽  
Force Field ◽  
Density Functional ◽  
Materials Science ◽  
General Purpose ◽  
Many Body ◽  
Functional Theory ◽  
Liquid Phases ◽  
Materials Modelling ◽  
Applied Fields

Abstract Elemental phosphorus is attracting growing interest across fundamental and applied fields of research. However, atomistic simulations of phosphorus have remained an outstanding challenge. Here, we show that a universally applicable force field for phosphorus can be created by machine learning (ML) from a suitably chosen ensemble of quantum-mechanical results. Our model is fitted to density-functional theory plus many-body dispersion (DFT + MBD) data; its accuracy is demonstrated for the exfoliation of black and violet phosphorus (yielding monolayers of “phosphorene” and “hittorfene”); its transferability is shown for the transition between the molecular and network liquid phases. An application to a phosphorene nanoribbon on an experimentally relevant length scale exemplifies the power of accurate and flexible ML-driven force fields for next-generation materials modelling. The methodology promises new insights into phosphorus as well as other structurally complex, e.g., layered solids that are relevant in diverse areas of chemistry, physics, and materials science.

Validation of the general purpose QUANTA ®3.2/CHARMm® force field

1992 ◽  
Vol 13 (7) ◽  
pp. 888-900 ◽  
Author(s):  
Frank A. Momany ◽  
Rebecca Rone
Keyword(s):  
Force Field ◽  
General Purpose

scholarly journals Martini 3: a general purpose force field for coarse-grained molecular dynamics

2021 ◽  
Author(s):  
Paulo C. T. Souza ◽  
Riccardo Alessandri ◽  
Jonathan Barnoud ◽  
Sebastian Thallmair ◽  
Ignacio Faustino ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
General Purpose ◽  
Coarse Grained ◽  
Coarse Grained Molecular Dynamics
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