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From: | Dr. Jens Smiatek |
Subject: | Re: [ESPResSo-users] interface between VOTCA and ESPResSo |
Date: | Wed, 19 Jun 2013 22:04:53 +0200 |
User-agent: | Mozilla/5.0 (X11; Linux x86_64; rv:17.0) Gecko/20130329 Thunderbird/17.0.5 |
Dear Zhicheng,
as far as I know is the Votca-mapping related to potential of mean forces, or in other words conservative interaction parameters like Lennard-Jones variables and tabulated potentials to derive a systematic coarse-graining. For example, you map the radial distribution function of the molecular center of mass to Lennard-Jones parameters (often not possible) or to tabulated interaction potentials. The parameters of the DPD thermostat are related to intrinsic system properties like the shear viscosity (gamma_DPD, r_cut) or the self diffusion coefficient. There are no conservative interactions in the command you have shown. For the systematic matching of these parameters (shear viscosity, self diffusion coefficients, etc.) you have to use a more heuristic matching scheme if otherwise not possible. Best regards, Jens On 06/19/2013 04:57 AM, guozhicheng222 wrote:
-- ================ Dr. Jens Smiatek Institute for Computational Physics University of Stuttgart Allmandring 3 70569 Stuttgart Germany Office: 1.032 Phone: +49-(0)711/685 63757 E-Mail: address@hidden |
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