[ESPResSo-users] Thermostat

[Muhammad Anwar]

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.

Best regards,
Muhammad Anwar