Direct comparisons of experimental and calculated neutron structure factors of pure solvents as a method for force field validation.
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ABSTRACT:
SUBMITTER: Thomas JL
PROVIDER: S-EPMC2568990 | biostudies-literature | 2007 Nov
REPOSITORIES: biostudies-literature
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Direct comparisons of experimental and calculated neutron structure factors of pure solvents as a method for force field validation.
Thomas Jennie L JL Tobias Douglas J DJ Mackerell Alexander D AD
The journal of physical chemistry. B 20071024 45
In the present letter, we directly compare neutron structure factors calculated from force field (FF)-based molecular dynamics simulations with experimental structure factors for water, methanol, and tetrahydrofuran (THF). For water, the difference in the measured structure factors is more significant than differences between the FFs. It is shown that the inclusion of electronic polarization in the force field improves the agreement with experiment for the more-polar methanol, whereas the result ...[more]
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