Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach

QR Code

Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach

© 2017 American Chemical Society. A general method for parametrizing atomic interaction functions is presented. The method is based on an analysis of surfaces corresponding to the difference between calculated and target data as a function of alternative combinations of parameters (parameter space m...

Full description

Bibliographic Details
Main Authors:	Stroet, M., Koziara, Kasia, Malde, A., Mark, A.
Format:	Journal Article
Published:	American Chemical Society 2017
Online Access:	http://hdl.handle.net/20.500.11937/72616

Similar Items

Mapping the force field of a hydrogen-bonded assembly
by: Sweetman, Adam, et al.
Published: (2014)

Proportional step perturbation method MPPT for boost circuit of TEG
by: Ji, Feng, et al.
Published: (2020)

An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials
by: Tailor, Pritesh M., et al.
Published: (2017)

Approach for solving active perturbation attack problem in stepping stone detection.
by: Omar, Mohd Nizam
Published: (2011)

Simulation of single dual-band perturbed printed antenna
by: Esa, Mazlina, et al.
Published: (2003)

Adiabatic and isocurvature perturbation projections in multi-field inflation
by: Gordon, Chris, et al.
Published: (2013)

Numerical methods in non-perturbative quantum field theory
by: Tognarelli, Paul
Published: (2017)

Empirical characterization of equatorial geomagnetically induced currents (GICs) due to space electromagnetic perturbations / Farah Adilah Mohd. Kasran
by: Mohd. Kasran, Farah Adilah
Published: (2018)

Continuity of second-order adjacent derivatives for weak perturbation maps in vector optimization
by: Wang, Q., et al.
Published: (2011)

Numerical solutions of the forced perturbed Korteweg-de Vries equation with variable coefficients
by: Kim, Gaik Tay, et al.
Published: (2017)

The covariance of multi-field perturbations, pseudo-susy and fNL
by: Saffin, Paul M.
Published: (2012)

Structural perturbations in proton-randomized single point charge simulated ice
by: M.Pratt, Ronald
Published: (2001)

Homotopy perturbation method for solving perturbation problems
by: Chowdhury, Md. Sazzad Hossien
Published: (2014)

Step by step fabrication and characterization of Au (111) exposed single crystals
by: Darwish, Nadim, et al.
Published: (2010)

New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations
by: Turpin, Eleanor R., et al.
Published: (2014)

Review of forced convection nanofluids through corrugated facing step
by: Mohammed, Kafel Azeez, et al.
Published: (2016)

Determining the reactivity of steps at the calcite-water interface from computer simulation
by: De la Pierre, M., et al.
Published: (2018)

The dynamics of quasiregular maps of punctured space
by: Nicks, Daniel A., et al.
Published: (2019)

Optimal Levels of Perturbation Signals for Nonlinear System Identification
by: Barker, H.A., et al.
Published: (2004)

Eigenvectors under a generic perturbation: non-perturbative results from the random matrix approach
by: Truong, K., et al.
Published: (2016)

A transferable quantum mechanical energy model for intermolecular interactions using a single empirical parameter
by: Spackman, Peter, et al.
Published: (2023)

Mapping spaces and automorphism groups of toric noncommutative spaces
by: Barnes, Gwendolyn E., et al.
Published: (2017)

Effect Of Twist Drill Geometry And Drilling Parameters On Thrust Force In Single-Shot Drilling Of Stack-Up Material
by: Chim, Yi Shen
Published: (2017)

New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations
by: Turpin, Eleanor R., et al.
Published: (2014)

Mappings and some decompositions of continuity on nearly Lindelöf spaces
by: Fawakhreh, A.J., et al.
Published: (2002)

Calcium window currents, periodic forcing and chaos: understanding single neuron response with a discontinuous one-dimensional map
by: Laudanski, Jonathan, et al.
Published: (2010)

Optimization of conditions for the single step IMAC purification of miraculin from Synsepalum dulcificum
by: Ariff, Arbakariya, et al.
Published: (2015)

Development of a stepping force analgesic meter for a rat arthritic model
by: Yam, Mun Fei, et al.
Published: (2011)

A reactive force field for aqueous-calcium carbonate systems
by: Gale, Julian, et al.
Published: (2011)

Development of accurate force fields for the simulation of biomineralisation
by: Raiteri, Paolo, et al.
Published: (2013)

LCL filter design for grid-connected single-phase flyback microinverter: a step by step guide
by: Yaakub, Muhamad Faizal, et al.
Published: (2021)

Reactive force field simulation of proton diffusion in BaZrO3 using an empirical valence bond approach
by: Raiteri, Paolo, et al.
Published: (2011)

An introduction to force and measurement modeling for space object tracking
by: Mallick, M., et al.
Published: (2013)

Parameter space of Morse oscillator
by: Yang, T. Min, et al.
Published: (2023)

Spatial pedagogy: Mapping meanings in the use of classroom space
by: Lim, F., et al.
Published: (2012)

Development of a single-step plasma iron detection method
by: Lim, Wai Feng
Published: (2017)

On the convergence of the Newton's method in the interval symmetric single step procedure
by: Mohammad Rusli, Syaida Fadhilah, et al.
Published: (2014)

Interior point method for optimum zero-forcing beamforming with per-antenna power constraints and optimal step size
by: Dam, Hai Huyen Heidi, et al.
Published: (2015)

The influence of perturbed stresses near faults on drilling strategy: A case study in Blacktip field, North Australia
by: Rasouli, Vamegh, et al.
Published: (2011)

Force fields for macromolecular assemblies containing Diketopyrrolopyrrole and Thiophene
by: Jiang, Ling, et al.
Published: (2020)

Cannot write session to /tmp/vufind_sessions/sess_99indups6t5n76rnu44s472orn