Re: reassignTemp question

From: Aron Broom (
Date: Tue Oct 29 2013 - 15:40:46 CDT

you can do this with the langevin thermostat. I don't recall exactly, but
I've done it before, the extra lines you need in whatever temperature loop
you are iterating over look something like this:

"set currentTemperature [whateveryouwant]"
"temperature $currentTemperature"

In fact, I'm not sure that you actually want to use "reassignTemp" if you
want a really gradual change, I think you might just want to use something
like those lines above. I could have the specifics wrong, but it is doable
with minimum work.

On Tue, Oct 29, 2013 at 4:26 PM, Martin, Erik W <>wrote:

> Hi, I was wanting to gradually increase the temperature of my system,
> which seems easy enough with the reassignTemp options. However, I have a
> quick methodological question. How do you then use a thermostat to control
> that temperature during the increment that its unchanged? This does not
> reset the Langevin temperature. Is there another type of thermostat thats
> commonly used? To be clear, I want to do this very slowly and want the
> temperature to be stable over about 2ns of simulation before changing.
> Thanks a lot,
> Erik
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Aron Broom M.Sc
PhD Student
Department of Chemistry
University of Waterloo

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