An optimized intermolecular force field for hydrogen bonded organic molecular crystals using atomic multipole electrostatics
An optimized intermolecular force field for hydrogen bonded organic molecular crystals using atomic multipole electrostatics
We present a re-parameterization of the 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 to 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 parameterisation, are systematically underestimated when compared to measured sublimation enthalpies, with mean absolute errors of between 7.4 and 9.0%.
1-23
Pyzer-Knapp, Edward O.
6a449b48-fce5-463a-8293-abb66b750ece
Thompson, Hugh P.G.
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Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Pyzer-Knapp, Edward O.
6a449b48-fce5-463a-8293-abb66b750ece
Thompson, Hugh P.G.
be3bf8ed-7503-4b64-9851-5116134859c3
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Pyzer-Knapp, Edward O., Thompson, Hugh P.G. and Day, Graeme M.
(2016)
An optimized intermolecular force field for hydrogen bonded organic molecular crystals using atomic multipole electrostatics.
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, .
(In Press)
Abstract
We present a re-parameterization of the 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 to 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 parameterisation, are systematically underestimated when compared to measured sublimation enthalpies, with mean absolute errors of between 7.4 and 9.0%.
Text
optimized-intermolecular-force_accepted.pdf
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Accepted/In Press date: 9 May 2016
Organisations:
Computational Systems Chemistry
Identifiers
Local EPrints ID: 394025
URI: http://eprints.soton.ac.uk/id/eprint/394025
ISSN: 0567-7408
PURE UUID: 1182f00d-30ab-4a1f-b8e1-f65c87ca45bc
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Date deposited: 10 May 2016 12:56
Last modified: 15 Mar 2024 05:33
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Contributors
Author:
Edward O. Pyzer-Knapp
Author:
Hugh P.G. Thompson
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