From: Aron Broom (broomsday_at_gmail.com)
Date: Tue Oct 29 2013 - 16:44:52 CDT
ahh yes that's right. Thanks for the correction.
On Tue, Oct 29, 2013 at 5:26 PM, Ajasja Ljubetič
> Actually you create a loop wherein you call
> *langevinTemp $myTemp*
> *LangevinPistonTemp $myTemp; #(if you are using a constant pressure as
> *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 <broomsday_at_gmail.com> 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 <Erik.Martin_at_stjude.org>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,
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>> Aron Broom M.Sc
>> PhD Student
>> Department of Chemistry
>> University of Waterloo
-- Aron Broom M.Sc PhD Student Department of Chemistry University of Waterloo
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