[Top][All Lists]

[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[ESPResSo-users] Thermostat

From: Muhammad Anwar
Subject: [ESPResSo-users] Thermostat
Date: Wed, 6 Apr 2011 14:21:00 +0200
User-agent: Thunderbird (X11/20101027)

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!

Can anybody help in setting the temperature? Thank you very much.

Best regards,
Muhammad Anwar

reply via email to

[Prev in Thread] Current Thread [Next in Thread]