From: Babban Mia (babbanmia_at_gmail.com)
Date: Sun Aug 21 2011 - 06:06:25 CDT
I am confused about using a proper method of Heating and Equilibrating.
Heating in itself would mean slowly increase the temperature then
Do we still need to use the Langevin Thermostat and Piston ? or do these
things are important only when We are doing the further Equilibration after
heating is over and temperature has reached the reassignHold value.
So I have these doubts about setting/using Langevin Thermostat/Piston
parameters even though Heating is to be done
On Sat, Aug 20, 2011 at 4:07 PM, Babban Mia <babbanmia_at_gmail.com> wrote:
> Thanks Erik
> I am also using a langevin Pressure Piston so does the langevinPistonTemp
> has to be set at final temperature desired(i,e reassignHold temperature)
> while heating the system?
> or while heating takes places both the langevin thermostat and piston are
> kind of turned off or something.
> I am using the second method of the following script :
> i.e :
> reassignFreq 5
> reassignTemp 0
> reassignIncr 1
> reassignHold 310
> Please advise.
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