Project

General

Profile

Feature #2596

Constant potential method

Added by Benson Muite 12 months ago. Updated 2 months ago.

Status:
New
Priority:
Normal
Assignee:
Category:
-
Target version:
-
Difficulty:
uncategorized
Close

Description

Add the constant potential method to Gromacs. An implementation of the method is described at:
https://arxiv.org/pdf/1408.0839.pdf
This is currently in planning stage, any comments would be helpful

History

#1 Updated by Szilárd Páll 12 months ago

  • Tracker changed from Task to Feature
Can you please add at least some brief info on
  • what does the method do
  • how would you propose implementing it (especially if it touched multiple parts of the code in non-trivially modular ways)

#2 Updated by Vladislav Ivaništšev 12 months ago

Constant potential method (CPM) describes electrode charges in simulations of electrified interfaces. CPM accounts for the charge fluctuations on the electrode caused by the ionic density fluctuations near the electrode. CPM is the state-of-the-art method for the electrical double layer modelling.
Variations of this method are impemented in LAMMPS ([[https://doi.org/10.1063/1.4899176]]) as well as in self-written codes, see [[https://doi.org/10.1063/1.2464084]], [[https://doi.org/10.1080/08927022.2017.1279287]], [[https://doi.org/10.1021/jz3019226]], [[https://doi.org/10.1021/acs.jpcc.5b06046]], [[https://doi.org/10.1063/1.4948938]]. It is time to implement CPM in GROMACS.

#3 Updated by Ranisha Sitlapersad 2 months ago

It would be useful if the constant potential method would also be implemented in GROMACS.

Also available in: Atom PDF