CLIFF: A component-based, machine-learned, intermolecular force field

2021 ◽  
Vol 154 (18) ◽  
pp. 184110
Author(s):  
Jeffrey B. Schriber ◽  
Daniel R. Nascimento ◽  
Alexios Koutsoukas ◽  
Steven A. Spronk ◽  
Daniel L. Cheney ◽  
...  
Keyword(s):  
Force Field ◽  
Intermolecular Force

An intermolecular force field for chlorinated benzene crystals

1973 ◽  
Vol 19 (1) ◽  
pp. 117-119 ◽  
Author(s):  
H. Bonadeo ◽  
E. D'Alessio
Keyword(s):  
Force Field ◽  
Intermolecular Force

A general intermolecular force field based on tight-binding quantum chemical calculations

2017 ◽  
Vol 147 (16) ◽  
pp. 161708 ◽  
Author(s):  
Stefan Grimme ◽  
Christoph Bannwarth ◽  
Eike Caldeweyher ◽  
Jana Pisarek ◽  
Andreas Hansen
Keyword(s):  
Force Field ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Tight Binding ◽  
Intermolecular Force

scholarly journals An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

2016 ◽  
Vol 72 (4) ◽  
pp. 477-487 ◽  
Author(s):  
Edward O. Pyzer-Knapp ◽  
Hugh P. G. Thompson ◽  
Graeme M. Day
Keyword(s):  
Force Field ◽  
Crystal Structures ◽  
Force Fields ◽  
Molecular Crystals ◽  
Intermolecular Force ◽  
Organic Molecular Crystals ◽  
Organic Solid ◽  
Lattice Energies ◽  
Validation Set ◽  
Unit Cell Dimensions

We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force fields that are optimized for use with multipoles derived from polarized molecular electron densities, to account for induction effects in molecular crystals. Parameterization is performed against a set of 186 experimentally determined, low-temperature crystal structures and 53 measured sublimation enthalpies of hydrogen-bonding organic molecules. The resulting force fields are tested on a validation set of 129 crystal structures and show improved reproduction of the structures and lattice energies of a range of organic molecular crystals compared with the original force field with atomic partial charge electrostatics. Unit-cell dimensions of the validation set are typically reproduced to within 3% with the re-parameterized force fields. Lattice energies, which were all included during parameterization, are systematically underestimated when compared with measured sublimation enthalpies, with mean absolute errors of between 7.4 and 9.0%.

Molecular Survey of Strongly and Weakly Interfacially Active Asphaltenes: An Intermolecular Force Field Approach

2021 ◽  
Author(s):  
D. A. Ballard ◽  
J. H. Pickering ◽  
I. Rosbottom ◽  
S. Tangparitkul ◽  
K. J. Roberts ◽  
...  
Keyword(s):  
Force Field ◽  
Intermolecular Force ◽  
Field Approach ◽  
Molecular Survey

scholarly journals Intermolecular Force Field Parameters Optimization for Computer Simulations of CH4in ZIF-8

2016 ◽  
Vol 2016 ◽  
pp. 1-6
Author(s):  
Phannika Kanthima ◽  
Pikul Puphasuk ◽  
Tawun Remsungnen
Keyword(s):  
Force Field ◽  
Md Simulations ◽  
Binding Energies ◽  
Parameters Optimization ◽  
Interaction Energies ◽  
Intermolecular Force ◽  
Amber Force Field ◽  
De Algorithm ◽  
Force Field Parameters ◽  
Structural Behaviors

The differential evolution (DE) algorithm is applied for obtaining the optimized intermolecular interaction parameters between CH4and 2-methylimidazolate ([C4N2H5]−) using quantum binding energies of CH4-[C4N2H5]−complexes. The initial parameters and their upper/lower bounds are obtained from the general AMBER force field. The DE optimized and the AMBER parameters are then used in the molecular dynamics (MD) simulations of CH4molecules in the frameworks of ZIF-8. The results show that the DE parameters are better for representing the quantum interaction energies than the AMBER parameters. The dynamical and structural behaviors obtained from MD simulations with both sets of parameters are also of notable differences.

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