Ab initio based polarizable force field parametrization

2008 ◽  
Vol 128 (18) ◽  
pp. 184107 ◽  
Author(s):  
Marco Masia
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Polarizable Force Field ◽  
Force Field Parametrization

Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model

1999 ◽  
Vol 110 (2) ◽  
pp. 741-754 ◽  
Author(s):  
Jay L. Banks ◽  
George A. Kaminski ◽  
Ruhong Zhou ◽  
Daniel T. Mainz ◽  
B. J. Berne ◽  
...  
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Point Charge ◽  
Point Charge Model ◽  
Polarizable Force Field ◽  
Charge Model

Ab initio parametrized polarizable force field for rutile-type SnO2

2012 ◽  
Vol 131 (5) ◽  
Author(s):  
Wojciech Miiller ◽  
Gordon J. Kearley ◽  
Chris D. Ling
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Polarizable Force Field

scholarly journals Drude Polarizable Force Field Parametrization of Carboxylate and N-Acetyl Amine Carbohydrate Derivatives

2019 ◽  
Vol 15 (9) ◽  
pp. 4982-5000 ◽  
Author(s):  
Poonam Pandey ◽  
Asaminew H. Aytenfisu ◽  
Alexander D. MacKerell ◽  
Sairam S. Mallajosyula
Keyword(s):  
Force Field ◽  
Polarizable Force Field ◽  
Force Field Parametrization

Force Field Parametrization for Gadolinium Complexes Based on ab Initio Potential Energy Surface Calculations

2000 ◽  
Vol 104 (15) ◽  
pp. 3421-3429 ◽  
Author(s):  
Alessandra Villa ◽  
Ugo Cosentino ◽  
Demetrio Pitea ◽  
Giorgio Moro ◽  
Alessandro Maiocchi
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Force Field ◽  
Ab Initio ◽  
Energy Surface ◽  
Gadolinium Complexes ◽  
Force Field Parametrization

A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field

2014 ◽  
Vol 35 (21) ◽  
pp. 1577-1591 ◽  
Author(s):  
Mike Devereux ◽  
Nohad Gresh ◽  
Jean-Philip Piquemal ◽  
Markus Meuwly
Keyword(s):  
Force Field ◽  
Polarizable Force Field ◽  
Force Field Parametrization

scholarly journals Mode specific THz spectra of solvated amino acids using the AMOEBA polarizable force field

2017 ◽  
Vol 19 (7) ◽  
pp. 5579-5590 ◽  
Author(s):  
Alexander Esser ◽  
Saurabh Belsare ◽  
Dominik Marx ◽  
Teresa Head-Gordon
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Amino Acids ◽  
Force Field ◽  
Ab Initio ◽  
Polarizable Force Field

We have used the AMOEBA model to simulate the THz spectra of two zwitterionic amino acids in aqueous solution, which is compared to the results on these same systems using ab initio molecular dynamics (AIMD) simulations.

Sign in / Sign up

Export Citation Format

Share Document