[ESPResSo] Re: New thermostat and empirical finding

[Olaf Lenz]

-----BEGIN PGP SIGNED MESSAGE-----
Hash: RIPEMD160

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
-----BEGIN PGP SIGNATURE-----
Version: GnuPG v1.4.2 (GNU/Linux)
Comment: Using GnuPG with SUSE - http://enigmail.mozdev.org

iD8DBQFGw/ZStQ3riQ3oo/oRA58EAJ4mWFdj1qhYNuo++akYi9fkZNYgFwCgpN2/
lL6EqliKQni4KyD+84FLTQA=
=xdvT
-----END PGP SIGNATURE-----