Hi,
As it is written in the Doc/INPUT_PW.html, the tempw is your starting
temperature and it is your target berensden thermostat temperature as I can see
from your bo.in. I hope you know this abreviation to be sure that you don't go
so far from the Born-Oppenheimer surface in your chemical reactions MD
simulations.
Good luck,
Ali
Date: Thu, 7 Feb 2013 18:21:43 -0500
From: [email protected]
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] MD simulation temperature
Hi,
I have the inut file from PLUMED (example SN2/metadynamics) . Please see the
attached input file. It is under &ion section.
Also it can be found here:
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id1488311
Thanks,
Niladri
On Thu, Feb 7, 2013 at 6:13 PM, Ali KACHMAR <kachmar_ali at hotmail.fr> wrote:
Hi,
Where did you see this command? which example?
Best,
Ali
Date: Thu, 7 Feb 2013 17:49:37 -0500
From: [email protected]
To: pw_forum at pwscf.org
Subject: [Pw_forum] MD simulation temperature
Hi,
I would like to run a md simulation for a chemical reaction at 300K. I see that
there is a command "tempw=300" under $ions. I would like to confirm that this
is the right input to run MD at 300K.
Thank You,
Niladri Patra
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University of Illinois at Chicago
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Tel. (312) 996-5393
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