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distributed_charges.pdf (3.41 MB)

Polarizable Drude Model with s-type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields

preprint
submitted on 31.08.2018, 16:39 and posted on 03.09.2018, 14:02 by Mohammad Ghahremanpour, Paul J. van Maaren, Carl Caleman, Geoffrey Hutchison, David van der Spoel
Submitted manuscript that describes derivation of atomic polarization and exponents for Gaussian or Slater distribution functions to describe polarizable atoms in force fields. Parameters are provided based on the General Amber Force Field, for H, C, N, O, F, P, S, Cl, Br, I.

Funding

VR 2013-5947

History

Email Address of Submitting Author

david.vanderspoel@icm.uu.se

Institution

Uppsala University, Department of Cell- and Molecular Biology

Country

Sweden

ORCID For Submitting Author

0000-0002-7659-8526

Declaration of Conflict of Interest

None

Version Notes

Revision of submitted manuscript.

Exports