Transferable ion force fields in water from simultaneous optimization of ion solvation and ion-ion interaction

Loche, Philip

Transferable ion force fields in water from simultaneous optimization of ion solvation and ion-ion interaction

Title:

Transferable ion force fields in water from simultaneous optimization of ion solvation and ion-ion interaction

Author(s):

Loche, Philip

Other Contributor(s):

Steinbrunner, Patrick; Friedowitz, Sean; Netz, Roland R.; Bonthuis, Douwe Jan

Year of publication:

2021

Available Date:

2021-07-12T09:30:20Z

Abstract:

This document contains the molecular dynamics simulation files, the developed force field files for the GROMACS simulation toolkit and the analysis files used in "Transferable ion force fields in water from simultaneous optimization of ion solvation and ion-ion interaction".

Identifier:

https://refubium.fu-berlin.de/handle/fub188/31152
http://dx.doi.org/10.17169/refubium-30888

Language:

English

Keywords:

molecular dynamics
force field
ions
water

DDC-Classification:

530 Physik

Publication Type:

software

Department/institution:

Physik
Institut für Theoretische Physik