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          Institute: MPI für Polymerforschung     Collection: MPI Polymerforschung     Display Documents



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ID: 28595.0, MPI für Polymerforschung / MPI Polymerforschung
CG-OPT: A software package for automatic force field design
Authors:Reith, D.; Meyer, H.; Müller-Plathe, Florian
Language:English
Date of Publication (YYYY-MM-DD):2002-11-01
Title of Journal:Computer Physics Communications
Journal Abbrev.:Comput. Phys. Commun.
Volume:148
Issue / Number:3
Start Page:299
End Page:313
Review Status:No review
Audience:Not Specified
Abstract / Description:The concept and details of implementation, user interface, and file formats of the Coarse-Graining OPTimization "CGOPT" (version 2.0) software package are described. It enables the user to map a full-detailed atomistic model of a polymer system to a coarse-grained mesoscale model (roughly one bead per chemical repeat unit). The features include a control script, an implementation of the simplex algorithm and an implementation of a structure difference algorithm based on potential inversions from distribution functions. Taken together, this machinery is able to automatically modify and optimize the force field by way of user-selected potential functions for mesoscale polymer simulations. (C) 2002 Elsevier Science B.V. All rights reserved.
Free Keywords:force field design; Coarse Graining; molecular simulation; simplex algorithm; mesoscale models; computational chemistry; polymer simulation
Comment of the Author/Creator:Date: 2002, NOV 1
External Publication Status:published
Document Type:Article
Affiliations:MPI für Polymerforschung
External Affiliations:Inst Charles Sadron, CNRS, 6 Rue Boussingault, F-67083 Strasbourg, France
Identifiers:ISI:000178681700004 [ID No:1]
ISSN:0010-4655 [ID No:2]
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