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[lammps-users] User-defined variable in replica exchange simulations
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[lammps-users] User-defined variable in replica exchange simulations


From: Cyril Falvo <cyril.falvo@...5109...>
Date: Tue, 13 Jun 2017 17:08:03 +0200

Deal all,

I want to run a replica exchange molecular dynamics simulation for a finite size system using spherical boundary conditions (wall/region sphere for example). However I would like to have a ``temperature dependent’’ radius.
I understand that in the LAAMPS implementation it is the temperatures that are exchanged and not the actual replicas. 
With the current implementation, is it possible to exchange the value of a user defined variable (in my case here the radius of the sphere)  at the same time as the value for the temperature or do I need to modify the code to do that ?

Thanks for your help,

Cyril