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Title: Relative entropy and optimization-driven coarse-graining methods in VOTCA

We discuss recent advances of the VOTCA package for systematic coarse-graining. Two methods have been implemented, namely the downhill simplex optimization and the relative entropy minimization. We illustrate the new methods by coarse-graining SPC/E bulk water and more complex water-methanol mixture systems. The CG potentials obtained from both methods are then evaluated by comparing the pair distributions from the coarse-grained to the reference atomistic simulations.We have also added a parallel analysis framework to improve the computational efficiency of the coarse-graining process.
Authors:
 [1] ;  [2] ;  [2] ;  [1] ;  [3] ;  [4] ;  [5]
  1. Univ. of Illinois at Urbana-Champaign, Urbana, IL (United States)
  2. Max Planck Institute for Polymer Research, Mainz (Germany)
  3. Univ. of Cambridge, Cambridge (United Kingdom)
  4. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  5. Hong Kong Univ., Hong Kong (China)
Publication Date:
OSTI Identifier:
1221673
Report Number(s):
LA-UR--13-26878
Journal ID: ISSN 1932-6203; TRN: US1600373
Grant/Contract Number:
AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
PLoS ONE
Additional Journal Information:
Journal Volume: 10; Journal Issue: 7; Journal ID: ISSN 1932-6203
Publisher:
Public Library of Science
Research Org:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS entropy; algorithms; optimization; simulation and modeling; methanol; thermodynamics; reflection; potential energy