CG-OPT: A software package for automatic force field design

Reith, D.; Meyer, H.; Müller-Plathe, Florian

doi:10.1016/S0010-4655(02)00562-3

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CG-OPT: A software package for automatic force field design

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Reith, D.
MPI for Polymer Research, Max Planck Society;

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

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Reith, D., Meyer, H., & Müller-Plathe, F. (2002). CG-OPT: A software package for automatic force field design. Computer Physics Communications, 148(3), 299-313. doi:10.1016/S0010-4655(02)00562-3.

Cite as: https://hdl.handle.net/11858/00-001M-0000-000F-64AE-2

Abstract

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.