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[ESPResSo-users] Grand canonical thermostat
From: |
Salim Maduar |
Subject: |
[ESPResSo-users] Grand canonical thermostat |
Date: |
Fri, 27 Feb 2015 01:17:01 +0300 |
Hello, everyone
I want to use grand canonical thermostat in Espresso in order to fix the chemical potential of species. There is a possibility of using this thermostat through TCL interface.
However, if I have a lot of particles it gets very slow. Essentially because I have to add/delete particles in TCL every 10-20 integration steps.
It seems that there is no such Grand canonical thermostat in Espresso yet (?) which works at c-code level.
If there is such a thermostat, could anyone explain how to use it.
If there is no such thermostat, then could anyone explain how to implement it in c-code. I think it would dramatically accelerate the simulation if it addition/deletion of particles will be implemented in c-code without returning frequently to TCL interface.
It would be helpful to know which files and perhaps functions I have to change in this case.
I think that some of the existing thermostats should be modified so that before integration step it deletes or removes particles.
I would appreciate any comments and suggestions
--
Best Regards,
Salim Maduar
PhD student
Faculty of Physics,
Lomonosov Moscow State University
Moscow, Russia
- [ESPResSo-users] Grand canonical thermostat,
Salim Maduar <=