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Potential Due to a Polarized Object01:29

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A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
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Spatial Separation of Molecular Conformers and Clusters
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Deriving static atomic multipoles from the electrostatic potential.

Christian Kramer1, Tristan Bereau, Alexander Spinn

  • 1Institute of General, Inorganic and Theoretical Chemistry, and Center for Molecular Biosciences Innsbruck (CMBI), University of Innsbruck , 6020 Innsbruck, Austria.

Journal of Chemical Information and Modeling
|December 6, 2013
PubMed
Summary
This summary is machine-generated.

This study introduces open-source software for fitting atomic multipoles (MTPs) from electrostatic potentials. The package improves parameter accuracy and transferability for molecular modeling, especially for complex systems.

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Area of Science:

  • Computational chemistry
  • Molecular modeling
  • Electrostatics

Background:

  • Accurate molecular system description requires fitting multipolar electrostatic parameters.
  • Automated methods are needed for efficient parameterization.

Purpose of the Study:

  • To present an open-source software package for fitting atomic multipoles (MTPs).
  • To address parameter transferability and sampling issues in molecular modeling.

Main Methods:

  • Fitting MTPs from ab initio electrostatic potential.
  • Utilizing adequate atom typing and local axis system assignment.
  • Simultaneous fitting across multiple molecules and conformations.

Main Results:

  • Demonstrated the software's capability to fit MTPs effectively.
  • Showcased improved parameter transferability and sampling for buried atoms.
  • Successfully studied small alcohol molecules and protonated butylamine conformations.

Conclusions:

  • The developed software provides an automated and robust method for MTP fitting.
  • Enhances the accuracy and reliability of molecular electrostatic descriptions.
  • Facilitates broader application of multipolar electrostatics in computational studies.