Re: reassignTemp question

From: Ajasja Ljubetič (
Date: Tue Oct 29 2013 - 16:26:41 CDT

Actually you create a loop wherein you call

*langevinTemp $myTemp*
*LangevinPistonTemp $myTemp; #(if you are using a constant pressure as well)
*run $mySteps*
*# increase myTemp and loop*

*temperature * just reassigns the velocities of all the atoms (and is used
for initialization).*
But for 1ns or 2ns long segments I would personally use separate
configuration files, which also makes it easier to restart a simulation.
(Depends on how long it takes to calculate the said nanosecond).

Best regard,

On 29 October 2013 21:40, Aron Broom <> wrote:

> 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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