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          Institute: MPI für Polymerforschung     Collection: MPI Polymerforschung     Display Documents



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ID: 42924.0, MPI für Polymerforschung / MPI Polymerforschung
Molecular dynamics simulation of liquid tetrahydrofuran: on the uniqueness of force fields
Authors:Girard, S.; Müller-Plathe, Florian
Language:English
Date of Publication (YYYY-MM-DD):2003
Title of Journal:Molecular Physics
Journal Abbrev.:Mol. Phys.
Volume:101
Issue / Number:6
Start Page:779
End Page:787
Review Status:not specified
Audience:Not Specified
Abstract / Description: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.
External Publication Status:published
Document Type:Article
Affiliations:MPI für Polymerforschung
External Affiliations:CNRS, Lab Mat Organ Propertes Specif, UNR 5041, Campus Sic,Bat IVT, F-73376 Le Bourget Du Lac, France
Identifiers:LOCALID:P-03-40
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