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Re: [ESPResSo] Implementation of full DPD algorithm in Espresso ?
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From: |
Christoph Junghans |
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Subject: |
Re: [ESPResSo] Implementation of full DPD algorithm in Espresso ? |
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Date: |
Mon, 29 Mar 2010 13:47:16 +0200 |
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User-agent: |
Mozilla/5.0 (X11; U; Linux i686 (x86_64); de; rv:1.9.1.9) Gecko/20100317 Thunderbird/3.0.4 ThunderBrowse/3.2.8.1 |
Am 29.03.2010 11:07, schrieb Stefan Kesselheim:
Then what is the inter_dpd featuer? In dpd.h there is a function
add_interdpd_pair_force(p1, p2, ...) in #ifdef INTER_DPD.
The source code looks as if it was indeed the thermostat implementation, but
what is then add_dpd_thermo_pair_force(...)?
DPD is implemented twice, as thermostat and as non-bonded interaction.
With the latter version one can give different friction constants to
every pair of particle types. If you have just one type of particles
there is no need to use inter_dpd.
Cheers,
Christoph
--
Dipl.-Phys. Christoph Junghans
Max Planck Institute for Polymer Research
Theory Group
POBox 3148
D 55021 Mainz, Germany
Phone: +49 6131 379 335
Web: http://www.mpip-mainz.mpg.de/~junghans