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Re: [ESPResSo] DPD and velocity verlet integration


From: Jon Halverson
Subject: Re: [ESPResSo] DPD and velocity verlet integration
Date: Tue, 28 Jul 2009 12:10:19 +0200
User-agent: Thunderbird 2.0.0.12 (X11/20080213)

The current DPD integrator in ESPResSo and that suggested by Groot and Warren are not the best because they give results that are dependent on the time step. I was recently told that a better choice is Shardlow's splitting algorithm.

Jon


Jacob Kirkensgaard wrote:
Hello

I am implementing some DPD polymer simulations and would like to use the modified velocity-Verlet (VV) algorith used by Groot and Warren in Groot and Warren, J. Chem. Phys. 107 (11) 1997. I attach a snapshot of the equations:




As is stated the usual VV is recovered for lambda = 0.5. The documentation is close to non-existing on this matter so here are the questions:

1: Does the implemented version of the VV include the 0.5*Delta t^2 term in the first step? This is shown in the above paper to be crucial to temperature control in DPD. There is mentioning of some scaling of the forces in the code (integrate.c) but I am unsure if it means exactly this...

2: I suspect the lambda thing is NOT implemented in Espressos version of the VV - does anyone know?

Kind regards and thanks,
Jacob



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