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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: LC Liu <estherlcliu@...24...>
Date: Wed, 14 Jun 2017 16:25:12 +0800

Hi, Cyril,

I wrote a VT-REMD module for LAMMPS before. Yet the volume exchange only applies to Cartesian coordinate. You need to code specifically for the spherical wall in your system.

Just for your inspiration, paper and source code is as followed:

http://www.sciencedirect.com/science/article/pii/S0010465514004044


LC Liu

On Tue, Jun 13, 2017 at 11:16 PM, Axel Kohlmeyer <akohlmey@...43...4...> wrote:


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

​axel.​

 

Thanks for your help,

Cyril


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--
Dr. Axel Kohlmeyer  akohlmey@...92......  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.

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