Date: Wed Jun 17 2009 - 20:44:15 CDT
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>
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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