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Title: Rigorous force field optimization principles based on statistical distance minimization

Authors:
 [1];  [2]
  1. Chemical Sciences Division, Geochemistry &, Interfacial Sciences Group, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6110, USA, Joint Institute for Computational Sciences, University of Tennessee, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6173, USA
  2. Chemical Sciences Division, Geochemistry &, Interfacial Sciences Group, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6110, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1223545
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 143 Journal Issue: 14; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Vlcek, Lukas, and Chialvo, Ariel A. Rigorous force field optimization principles based on statistical distance minimization. United States: N. p., 2015. Web. doi:10.1063/1.4932360.
Vlcek, Lukas, & Chialvo, Ariel A. Rigorous force field optimization principles based on statistical distance minimization. United States. https://doi.org/10.1063/1.4932360
Vlcek, Lukas, and Chialvo, Ariel A. Wed . "Rigorous force field optimization principles based on statistical distance minimization". United States. https://doi.org/10.1063/1.4932360.
@article{osti_1223545,
title = {Rigorous force field optimization principles based on statistical distance minimization},
author = {Vlcek, Lukas and Chialvo, Ariel A.},
abstractNote = {},
doi = {10.1063/1.4932360},
journal = {Journal of Chemical Physics},
number = 14,
volume = 143,
place = {United States},
year = {Wed Oct 14 00:00:00 EDT 2015},
month = {Wed Oct 14 00:00:00 EDT 2015}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1063/1.4932360

Citation Metrics:
Cited by: 12 works
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Works referenced in this record:

TraPPE-zeo: Transferable Potentials for Phase Equilibria Force Field for All-Silica Zeolites
journal, November 2013

  • Bai, Peng; Tsapatsis, Michael; Siepmann, J. Ilja
  • The Journal of Physical Chemistry C, Vol. 117, Issue 46
  • DOI: 10.1021/jp4074224

Density Expansions for Effective Pair Potentials
journal, August 1972

  • Stillinger, Frank H.
  • The Journal of Chemical Physics, Vol. 57, Issue 4
  • DOI: 10.1063/1.1678470

Virial Coefficients of Polarizable Water:  Applications to Thermodynamic Properties and Molecular Clustering
journal, November 2007

  • Benjamin, Kenneth M.; Schultz, Andrew J.; Kofke, David A.
  • The Journal of Physical Chemistry C, Vol. 111, Issue 43
  • DOI: 10.1021/jp0743166

Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: A new method for force-matching
journal, June 2004

  • Izvekov, Sergei; Parrinello, Michele; Burnham, Christian J.
  • The Journal of Chemical Physics, Vol. 120, Issue 23
  • DOI: 10.1063/1.1739396

The force matching approach to multiscale simulations: Merits, shortcomings, and future perspectives
journal, February 2014

  • Masia, Marco; Guàrdia, Elvira; Nicolini, Paolo
  • International Journal of Quantum Chemistry, Vol. 114, Issue 16
  • DOI: 10.1002/qua.24621

CG-OPT: A software package for automatic force field design
journal, November 2002


Reverse Monte Carlo Simulation: A New Technique for the Determination of Disordered Structures
journal, December 1988


Polarization behavior of water in extreme aqueous environments: A molecular dynamics study based on the Gaussian charge polarizable water model
journal, August 2010

  • Chialvo, Ariel A.; Horita, Juske
  • The Journal of Chemical Physics, Vol. 133, Issue 7
  • DOI: 10.1063/1.3469769

Polarizable contributions to the surface tension of liquid water
journal, September 2006

  • Rivera, Jose L.; Starr, Francis W.; Paricaud, Patrice
  • The Journal of Chemical Physics, Vol. 125, Issue 9
  • DOI: 10.1063/1.2345063

Parameter Space Compression Underlies Emergent Theories and Predictive Models
journal, October 2013


Fourth and Fifth Virial Coefficients of Polarizable Water
journal, April 2010

  • Benjamin, Kenneth M.; Schultz, Andrew J.; Kofke, David A.
  • The Journal of Physical Chemistry B, Vol. 114, Issue 12
  • DOI: 10.1021/jp101381c

Simulating normalizing constants: from importance sampling to bridge sampling to path sampling
journal, May 1998


An extension of Kakutani’s theorem on infinite product measures to the tensor product of semifinite $w\sp{\ast} $-algebras
journal, January 1969


Role of Repulsive Forces in Determining the Equilibrium Structure of Simple Liquids
journal, June 1971

  • Weeks, John D.; Chandler, David; Andersen, Hans C.
  • The Journal of Chemical Physics, Vol. 54, Issue 12
  • DOI: 10.1063/1.1674820

Efficient estimation of free energy differences from Monte Carlo data
journal, October 1976


Effective pair interactions in liquids. Water
journal, October 1970

  • Stillinger, Frank H.
  • The Journal of Physical Chemistry, Vol. 74, Issue 21
  • DOI: 10.1021/j100715a001

Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion
journal, June 2014

  • Moore, Timothy C.; Iacovella, Christopher R.; McCabe, Clare
  • The Journal of Chemical Physics, Vol. 140, Issue 22
  • DOI: 10.1063/1.4880555

A test of systematic coarse-graining of molecular dynamics simulations: Transport properties
journal, September 2013

  • Fu, Chia-Chun; Kulkarni, Pandurang M.; Shell, M. Scott
  • The Journal of Chemical Physics, Vol. 139, Issue 9
  • DOI: 10.1063/1.4819472

Rational design of ion force fields based on thermodynamic solvation properties
journal, March 2009

  • Horinek, Dominik; Mamatkulov, Shavkat I.; Netz, Roland R.
  • The Journal of Chemical Physics, Vol. 130, Issue 12
  • DOI: 10.1063/1.3081142

Perspective: Sloppiness and emergent theories in physics, biology, and beyond
journal, July 2015

  • Transtrum, Mark K.; Machta, Benjamin B.; Brown, Kevin S.
  • The Journal of Chemical Physics, Vol. 143, Issue 1
  • DOI: 10.1063/1.4923066

The geometry of generalized force matching and related information metrics in coarse-graining of molecular systems
journal, August 2015

  • Kalligiannaki, Evangelia; Harmandaris, Vagelis; Katsoulakis, Markos A.
  • The Journal of Chemical Physics, Vol. 143, Issue 8
  • DOI: 10.1063/1.4928857

All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
journal, April 1998

  • MacKerell, A. D.; Bashford, D.; Bellott, M.
  • The Journal of Physical Chemistry B, Vol. 102, Issue 18
  • DOI: 10.1021/jp973084f

The Use of Transformations
journal, March 1947


Determination of force field parameters for molecular simulation by molecular simulation: An application of the weak‐coupling method
journal, April 1995

  • Njo, Swie Lan; van Gunsteren, Wilfred F.; Müller‐Plathe, Florian
  • The Journal of Chemical Physics, Vol. 102, Issue 15
  • DOI: 10.1063/1.469065

SAFT: Equation-of-state solution model for associating fluids
journal, December 1989


Force-field functor theory: classical force-fields which reproduce equilibrium quantum distributions
journal, January 2013


Phase-space overlap measures. I. Fail-safe bias detection in free energies calculated by molecular simulation
journal, August 2005

  • Wu, Di; Kofke, David A.
  • The Journal of Chemical Physics, Vol. 123, Issue 5
  • DOI: 10.1063/1.1992483

Molecular-based virial coefficients of CO 2 -H 2 O mixtures
journal, August 2015

  • Schultz, Andrew J.; Kofke, David A.; Harvey, Allan H.
  • AIChE Journal, Vol. 61, Issue 9
  • DOI: 10.1002/aic.14880

Molekulare Modellierung und Simulation in der Fluidverfahrenstechnik
journal, June 2014


Ion Solvation Thermodynamics from Simulation with a Polarizable Force Field
journal, December 2003

  • Grossfield, Alan; Ren, Pengyu; Ponder, Jay W.
  • Journal of the American Chemical Society, Vol. 125, Issue 50
  • DOI: 10.1021/ja037005r

Variational Approach to the Equilibrium Thermodynamic Properties of Simple Liquids. I
journal, December 1969

  • Mansoori, G. A.; Canfield, F. B.
  • The Journal of Chemical Physics, Vol. 51, Issue 11
  • DOI: 10.1063/1.1671889

Identifying low variance pathways for free energy calculations of molecular transformations in solution phase
journal, July 2011

  • Pham, Tri T.; Shirts, Michael R.
  • The Journal of Chemical Physics, Vol. 135, Issue 3
  • DOI: 10.1063/1.3607597

The classical equation of state of gaseous helium, neon and argon
journal, October 1938

  • Buckingham, R. A.
  • Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 168, Issue 933, p. 264-283
  • DOI: 10.1098/rspa.1938.0173

The Geometry of Asymptotic Inference
journal, August 1989


Hydrogen bonding and induced dipole moments in water: Predictions from the Gaussian charge polarizable model and Car-Parrinello molecular dynamics
journal, October 2006

  • Dyer, Peter J.; Cummings, Peter T.
  • The Journal of Chemical Physics, Vol. 125, Issue 14
  • DOI: 10.1063/1.2355485

Designing Free Energy Surfaces That Match Experimental Data with Metadynamics
journal, May 2015

  • White, Andrew D.; Dama, James F.; Voth, Gregory A.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 6
  • DOI: 10.1021/acs.jctc.5b00178

Molecular Modeling of Matter: Impact and Prospects in Engineering
journal, April 2010

  • Gubbins, Keith E.; Moore, Joshua D.
  • Industrial & Engineering Chemistry Research, Vol. 49, Issue 7
  • DOI: 10.1021/ie901909c

Distinguishability of Sets of Distributions
journal, September 1958

  • Hoeffding, Wassily; Wolfowitz, J.
  • The Annals of Mathematical Statistics, Vol. 29, Issue 3
  • DOI: 10.1214/aoms/1177706531

Interatomic Potentials from First-Principles Calculations: The Force-Matching Method
journal, June 1994


SpaGrOW—A Derivative-Free Optimization Scheme for Intermolecular Force Field Parameters Based on Sparse Grid Methods
journal, September 2013


Single-ion hydration thermodynamics from clusters to bulk solutions: Recent insights from molecular modeling
journal, January 2016


Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields
book, January 2011

  • Guevara-Carrion, Gabriela; Hasse, Hans; Vrabec, Jadran
  • Multiscale Molecular Methods in Applied Chemistry
  • DOI: 10.1007/128_2011_164

Multicriteria optimization of molecular force fields by Pareto approach
journal, July 2014


ReaxFF:  A Reactive Force Field for Hydrocarbons
journal, October 2001

  • van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois
  • The Journal of Physical Chemistry A, Vol. 105, Issue 41
  • DOI: 10.1021/jp004368u

Automatic parameterization of force field by systematic search and genetic algorithms
journal, January 2001

  • Wang, Junmei; Kollman, Peter A.
  • Journal of Computational Chemistry, Vol. 22, Issue 12
  • DOI: 10.1002/jcc.1079

Optimized Unlike-Pair Interactions for Water–Carbon Dioxide Mixtures Described by the SPC/E and EPM2 Models
journal, July 2011

  • Vlcek, Lukas; Chialvo, Ariel A.; Cole, David R.
  • The Journal of Physical Chemistry B, Vol. 115, Issue 27
  • DOI: 10.1021/jp203241q

A quasi-universal scaling law for atomic transport in simple fluids
journal, January 1999


Measuring Thermodynamic Length
journal, September 2007


A general purpose model for the condensed phases of water: TIP4P/2005
journal, December 2005

  • Abascal, J. L. F.; Vega, C.
  • The Journal of Chemical Physics, Vol. 123, Issue 23
  • DOI: 10.1063/1.2121687

Statistically optimal analysis of samples from multiple equilibrium states
journal, September 2008

  • Shirts, Michael R.; Chodera, John D.
  • The Journal of Chemical Physics, Vol. 129, Issue 12
  • DOI: 10.1063/1.2978177

Perspective: Coarse-grained models for biomolecular systems
journal, September 2013

  • Noid, W. G.
  • The Journal of Chemical Physics, Vol. 139, Issue 9
  • DOI: 10.1063/1.4818908

Force field parametrization by weak coupling. Re-engineering SPC water
journal, January 1995

  • Berweger, Christian D.; van Gunsteren, Wilfred F.; Müller-Plathe, Florian
  • Chemical Physics Letters, Vol. 232, Issue 5-6
  • DOI: 10.1016/0009-2614(94)01391-8

Systematic coarse-graining of potential energy landscapes and dynamics in liquids
journal, August 2012

  • Shell, M. Scott
  • The Journal of Chemical Physics, Vol. 137, Issue 8
  • DOI: 10.1063/1.4746391

A Simplex Method for Function Minimization
journal, January 1965


Thermophysical Properties of Fluids: From Realistic to Simple Models and Their Applications
journal, July 2004


Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
journal, July 2008

  • Joung, In Suk; Cheatham, Thomas E.
  • The Journal of Physical Chemistry B, Vol. 112, Issue 30
  • DOI: 10.1021/jp8001614

Probability Essentials
book, January 2004


Clusters of classical water models
journal, November 2009

  • Kiss, Péter T.; Baranyai, András
  • The Journal of Chemical Physics, Vol. 131, Issue 20
  • DOI: 10.1063/1.3266838

Vapor–Liquid Equilibrium and Polarization Behavior of the GCP Water Model: Gaussian Charge-on-Spring versus Dipole Self-Consistent Field Approaches to Induced Polarization
journal, April 2015

  • Chialvo, Ariel A.; Moucka, Filip; Vlcek, Lukas
  • The Journal of Physical Chemistry B, Vol. 119, Issue 15
  • DOI: 10.1021/acs.jpcb.5b00595

Deriving effective mesoscale potentials from atomistic simulations: Mesoscale Potentials from Atomistic Simulations
journal, August 2003

  • Reith, Dirk; Pütz, Mathias; Müller-Plathe, Florian
  • Journal of Computational Chemistry, Vol. 24, Issue 13
  • DOI: 10.1002/jcc.10307

From dimer to condensed phases at extreme conditions: Accurate predictions of the properties of water by a Gaussian charge polarizable model
journal, June 2005

  • Paricaud, Patrice; Předota, Milan; Chialvo, Ariel A.
  • The Journal of Chemical Physics, Vol. 122, Issue 24
  • DOI: 10.1063/1.1940033

When is a quantity additive, and when is it extensive?
journal, March 2002


The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarse-grained models
journal, June 2008

  • Noid, W. G.; Chu, Jhih-Wei; Ayton, Gary S.
  • The Journal of Chemical Physics, Vol. 128, Issue 24
  • DOI: 10.1063/1.2938860

Relationship between the Hard-Sphere Fluid and Fluids with Realistic Repulsive Forces
journal, October 1971

  • Andersen, Hans C.; Weeks, John D.; Chandler, David
  • Physical Review A, Vol. 4, Issue 4
  • DOI: 10.1103/PhysRevA.4.1597

Building Force Fields: An Automatic, Systematic, and Reproducible Approach
journal, May 2014

  • Wang, Lee-Ping; Martinez, Todd J.; Pande, Vijay S.
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 11
  • DOI: 10.1021/jz500737m

The Theory of Ultra-Coarse-Graining. 1. General Principles
journal, April 2013

  • Dama, James F.; Sinitskiy, Anton V.; McCullagh, Martin
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 5
  • DOI: 10.1021/ct4000444