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

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 13 Jun 2017 11:16:38 -0400

On Tue, Jun 13, 2017 at 11:08 AM, Cyril Falvo <cyril.falvo@...36.....5109...> wrote:
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.

​that is true for any REMD implementation i have seen. it is far too convenient to swap temperatures instead of coordinates.
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 ?

​when you are doing replica exchanges with volume change, you need to include the work due to volume change under pressure, p*deltaV, in the acceptance criterion computation. that is one of the reasons why the temper command only accepts thermostats/integrators without volume change.



Thanks for your help,


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Dr. Axel Kohlmeyer  akohlmey@...92......
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.