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Re: [ESPResSo-users] Thermostat
From: |
Christoph Junghans |
Subject: |
Re: [ESPResSo-users] Thermostat |
Date: |
Wed, 06 Apr 2011 14:40:48 +0200 |
User-agent: |
Mozilla/5.0 (X11; U; Linux i686 (x86_64); de; rv:1.9.2.15) Gecko/20110303 Thunderbird/3.1.9 ThunderBrowse/3.3.5 |
Am 04/06/2011 02:21 PM, schrieb Muhammad Anwar:
Hi,
Dear Users,
I am using Langevin thermostat, and i am trying to set the temperature
of the MD simulation 300 K, I entered the thermostat as
thermostat langevin 300 1.0
then to check the temperature
set Temp [expr [analyze energy
kinetic]/$n_part/([degrees_of_freedom]/2.0)] // No rotation just
translaional dof are included.
puts -nonewline "run $i at time=$time, Temp= $Temp (2.3566e-09), tempe=
[setmd temperature] (300.0)"
They both have different values, should not they be same?
Secondly i used temp in KT by putting
set T 300
set kT [expr $T * 1.38e-23/epsilon(kcal/mol)]
thermostat langevin $kT 1.0
i found following message
You have to put the temperature in reduced units, that usually means
T has units of kT/epsilon, see:
<http://matdl.org/matdlwiki/index.php/softmatter:Reduced_units>
Cheers,
Christoph
Failed upon creating one of the monomers in Espresso!
Aborting...
Can anybody help in setting the temperature? Thank you very much.
Best regards,
Muhammad Anwar
--
Dr. 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