English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
 
 
DownloadE-Mail
  CG-OPT: A software package for automatic force field design

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.

Item is

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Reith, D.1, Author              
Meyer, H.2, Author              
Müller-Plathe, Florian1, Author              
Affiliations:
1MPI for Polymer Research, Max Planck Society, ou_1309545              
2Inst Charles Sadron, CNRS, F-67083 Strasbourg, France, ou_persistent22              

Content

show
hide
Free keywords: force field design; Coarse Graining; molecular simulation; simplex algorithm; mesoscale models; computational chemistry; polymer simulation
 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.

Details

show
hide
Language(s): eng - English
 Dates: 2002-11-01
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: No review
 Identifiers: eDoc: 28595
ISI: 000178681700004
DOI: 10.1016/S0010-4655(02)00562-3
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Computer Physics Communications
  Abbreviation : Comput. Phys. Commun.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Amsterdam : Elsevier B.V.
Pages: - Volume / Issue: 148 (3) Sequence Number: - Start / End Page: 299 - 313 Identifier: ISSN: 0010-4655
CoNE: https://pure.mpg.de/cone/journals/resource/954925392326