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

03 September 2018, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

force field development
Charge generation
polarizability
Alexandria
Gaussian
Slater functions

Supplementary weblinks

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.