Heating /Equilibration

From: Babban Mia (babbanmia_at_gmail.com)
Date: Wed Aug 24 2011 - 02:56:37 CDT

Hello Everyone

I am using the following scripts from the archives for heating my system:
http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/8204.html

I had the following doubts and will be grateful if you could clear them :

While heating 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 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

I am using the second method of the following script :
http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/8204.html

i.e :

reassignFreq 5
reassignTemp 0
reassignIncr 1
reassignHold 310

Please advise.

Best
Babban

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