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[ESPResSo] Re: New thermostat and empirical finding
From: |
Olaf Lenz |
Subject: |
[ESPResSo] Re: New thermostat and empirical finding |
Date: |
Thu, 16 Aug 2007 09:01:38 +0200 |
User-agent: |
Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.8.1.1) Gecko/20061214 SUSE/1.99.1-38.1 Thunderbird/2.0b1 Mnenhy/0.7.4.0 |
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Hello Christopher!
Christopher Jesudason wrote:
> 1) The setmd temperature xxx does not work as it did
> before
Indeed, it doesn't. The reason is, that the temperature is now set with
help of the "thermostat" command - and, as you probably have already
guessed, the command is not yet documented in the User's Guide, but only
in the old doxygen documentation. I'll translate it soon.
> 2) THe temperature in the set thermostat command
> produces an actual temperature DOUBLE (factor of two)
> of what is set in the program. For instance,
> set gamma 0.1
> set temp 3.00000
> thermostat langevin $temp $gamma
> produces a temperature of T= 6.07594775952 or so
> whenever the temperture is probed.
I would be surprised, if this would be wrong in ESPResSo, as it has
already been used for many simulations.
How do you "probe the temperature"? Could you please provide the script
that you use? Otherwise it's hard to find your problem.
Cheers
Olaf
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