Re: Reassign temp

From: bay__gulf618_at_sina.com
Date: Wed Jun 17 2009 - 20:44:15 CDT

Hello Puiatti
I don't konw weather you want heat the system from 50K or 0K
(comment in your conf file: Escalar la temperatura de 0 K a 300K)
take 50K for example£¬you should
 * set reassignTemp to 50K, not $temperature (=300K)
 * delete the "Temperature Control" commands. As temperature reassign
   contain a temperature control function through velocity scale.

----- Original Message -----
From: Marcelo Puiatti <marcelo.puiatti_at_gmail.com>
To: namd-l_at_ks.uiuc.edu
Subject: namd-l: Reassign temp
Date: 2009-6-18 04:27:18

> Dear all:


> I'm trying to perform a couple of MD runs varying the temperature from

> 50 K to 300 K.

> I've read the manual and I add this lines to the config file:


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