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Re: [ESPResSo-users] Thermostat

From: Ulf Schiller
Subject: Re: [ESPResSo-users] Thermostat
Date: Wed, 06 Apr 2011 08:39:26 -0400
User-agent: Thunderbird (X11/20100302)

Muhammad Anwar wrote:
> Hi,
> Dear Users,
> I am using Langevin thermostat, and i am trying to set the temperature 
> of the MD simulation 300 K, I entered the thermostat as
> thermostat langevin 300 1.0
> then to check the temperature
> set Temp [expr [analyze energy 
> kinetic]/$n_part/([degrees_of_freedom]/2.0)]  // No rotation just 
> translaional dof are included.
> puts -nonewline "run $i at time=$time,  Temp= $Temp (2.3566e-09), tempe= 
> [setmd temperature] (300.0)"
> They both have different values, should not they be same?
> Secondly i used temp in KT by putting
> set T 300
> set kT [expr $T * 1.38e-23/epsilon(kcal/mol)]
> thermostat langevin  $kT 1.0
> i found following message
> Failed upon creating one of the monomers in Espresso!
> Aborting...
> Can anybody help in setting the temperature? Thank you very much.


please review Axel's earlier message on the unit system

This link may also be helpful:


Dr. Ulf D. Schiller                         Building 04.8, Room 231a
Institute of Complex Systems (ICS-2)        Phone:  +49 2461 61-1765
Forschungszentrum J├╝lich, Germany           Fax:    +49 2461 61-2850

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