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Molecular dynamics simulation of liquid tetrahydrofuran: on the uniqueness of force fields

MPS-Authors
http://pubman.mpdl.mpg.de/cone/persons/resource/persons47938

Girard,  S.
MPI for Polymer Research, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons48471

Müller-Plathe,  Florian
MPI for Polymer Research, Max Planck Society;

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Citation

Girard, S., & Müller-Plathe, F. (2003). Molecular dynamics simulation of liquid tetrahydrofuran: on the uniqueness of force fields. Molecular Physics, 101(6), 779-787.


Cite as: http://hdl.handle.net/11858/00-001M-0000-000F-62FF-B
Abstract
Molecular dynamics simulations of liquid tetrahydrofuran have been performed with different force fields to illustrate that there is no unique way to model a given system of molecules. Parameters for the force fields have been taken from existing force fields and have been used as starting guesses for a simplex optimization. In spite of the very different final parameter values, all optimized force fields reproduce properly the physical properties for which they have been optimized, but not necessarily other ones.