[Pw_forum] MD simulation temperature

[Ali KACHMAR]

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: npatra2 at uic.edu
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: npatra2 at uic.edu
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
-- 
----------------------------------
PhD candidate

Department of Chemistry
University of Illinois at Chicago

845 W Taylor St., Room 4500

Chicago, IL 60607

Tel. (312) 996-5393
------------------------------------------


_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum 		 	   		  

_______________________________________________

Pw_forum mailing list

Pw_forum at pwscf.org

http://pwscf.org/mailman/listinfo/pw_forum


-- 
----------------------------------
PhD candidate


Department of Chemistry
University of Illinois at Chicago

845 W Taylor St., Room 4500

Chicago, IL 60607

Tel. (312) 996-5393
------------------------------------------


_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130207/8541b43f/attachment.html>