Re: Heating /Equilibration

From: Axel Kohlmeyer (
Date: Fri Aug 26 2011 - 08:16:29 CDT

can you please stop reposting the same mail over and over again.

if you don't get an answer to a question, it is for a reason.
for example:

- people don't understand the question
- people don't think it is worth their time to answer
- people think your question has already been answerd
- people think that it is your job to figure this out
  by yourself for your own good
- people think you worry about something pointless
- people don't care about answering to somebody
  asking questions that should be discussed with
  an adviser or supervisor.
- people think that a mailing list is not like a temple
  where you can have a priest bless your input file
  for publication of the results in nature or science.
- people are annoyed of you.
- (there are probably more reasons)

reposting the identical question won't
help in any of these cases. on the contrary.


On Fri, Aug 26, 2011 at 6:20 AM, Babban Mia <> wrote:
> Hello Everyone
> I am using the following scripts from the archives for heating my system:
> 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 :
> i.e :
> reassignFreq 5
> reassignTemp 0
> reassignIncr 1
> reassignHold 310
> Please advise.
> Best
> Babban

Dr. Axel Kohlmeyer
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.

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