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Faster potential energy surfaces: the art of making force fields

Toon Verstraelen UGent (2011) IPAM Workshop IV, Presentations.
abstract
Density Functional Theory (DFT) has reshaped the field of computational chemistry over the past decades, which is mainly the merit of the attractive trade-off between the efficiency of DFT computations and the relative accuracy of the DFT potential energy surface with modern functionals. Despite these benefits, DFT computations are not always fast enough, especially when facing sampling problems on systems with many degrees of freedom, e.g. docking of a ligand on a protein surface. It is not only the scaling of the computational cost with system size, but also the increase in complexity that requires more samples and hence more computing time. There are two major approaches to reduce the burden of such sampling problems: (i) smarter sampling algorithms that extract the same information from less samples and (ii) faster methods to compute the potential energy of a molecular system. The latter option is the topic of this paper. Force fields are the fastest models to evaluate the potential energy (and nuclear forces) for a given molecular geometry. They are unfortunately also known for their limited accuracy and the inability to make and break chemical bonds during a simulation. Another major roadblock is the determination of force-field parameters for new systems, due to the lack of systematic calibration procedures. In this paper we present our recent methodological advances to surmount the typical weaknesses of (polarizable) force fields.
Please use this url to cite or link to this publication:
author
organization
year
type
conference
publication status
published
subject
keyword
charge equilibration, iterative hirshfeld, valence force field, charge transfer, molecular mechanics
in
IPAM Workshop IV, Presentations
publisher
UCLA. Institute for Pure and Applied Mathematics (IPAM)
conference name
IPAM Workshop IV : Physical frameworks for sampling chemical compound space
conference location
Los Angeles, CA, USA
conference start
2011-05-16
conference end
2011-05-20
language
English
UGent publication?
yes
classification
C3
copyright statement
I have retained and own the full copyright for this publication
id
1942302
handle
http://hdl.handle.net/1854/LU-1942302
alternative location
http://www.ipam.ucla.edu/schedule.aspx?pc=ccsws4
date created
2011-11-10 21:47:53
date last changed
2011-11-16 14:24:55
@inproceedings{1942302,
  abstract     = {Density Functional Theory (DFT) has reshaped the field of computational chemistry over the past decades, which is mainly the merit of the attractive trade-off between the efficiency of DFT computations and the relative accuracy of the DFT potential energy surface with modern functionals. Despite these benefits, DFT computations are not always fast enough, especially when facing sampling problems on systems with many degrees of freedom, e.g. docking of a ligand on a protein surface. It is not only the scaling of the computational cost with system size, but also the increase in complexity that requires more samples and hence more computing time. There are two major approaches to reduce the burden of such sampling problems: (i) smarter sampling algorithms that extract the same information from less samples and (ii) faster methods to compute the potential energy of a molecular system. The latter option is the topic of this paper. Force fields are the fastest models to evaluate the potential energy (and nuclear forces) for a given molecular geometry. They are unfortunately also known for their limited accuracy and the inability to make and break chemical bonds during a simulation. Another major roadblock is the determination of force-field parameters for new systems, due to the lack of systematic calibration procedures. In this paper we present our recent methodological advances to surmount the typical weaknesses of (polarizable) force fields.},
  author       = {Verstraelen, Toon},
  booktitle    = {IPAM Workshop IV, Presentations},
  keyword      = {charge equilibration,iterative hirshfeld,valence force field,charge transfer,molecular mechanics},
  language     = {eng},
  location     = {Los Angeles, CA, USA},
  publisher    = {UCLA. Institute for Pure and Applied Mathematics (IPAM)},
  title        = {Faster potential energy surfaces: the art of making force fields},
  url          = {http://www.ipam.ucla.edu/schedule.aspx?pc=ccsws4},
  year         = {2011},
}

Chicago
Verstraelen, Toon. 2011. “Faster Potential Energy Surfaces: The Art of Making Force Fields.” In IPAM Workshop IV, Presentations. UCLA. Institute for Pure and Applied Mathematics (IPAM).
APA
Verstraelen, T. (2011). Faster potential energy surfaces: the art of making force fields. IPAM Workshop IV, Presentations. Presented at the IPAM Workshop IV : Physical frameworks for sampling chemical compound space, UCLA. Institute for Pure and Applied Mathematics (IPAM).
Vancouver
1.
Verstraelen T. Faster potential energy surfaces: the art of making force fields. IPAM Workshop IV, Presentations. UCLA. Institute for Pure and Applied Mathematics (IPAM); 2011.
MLA
Verstraelen, Toon. “Faster Potential Energy Surfaces: The Art of Making Force Fields.” IPAM Workshop IV, Presentations. UCLA. Institute for Pure and Applied Mathematics (IPAM), 2011. Print.