Dear friends,
Is it right to use ‘fix NVT’ together with ‘temp/rescale’? When I use ‘fix NVT’ the temperature of the system doesn’t approach to the specified temperature in this command, so I want to know if it is right to use temp/rescale to scale the temp to the desired value.
Regards,
Iman.
No - fix nvt alone should do the rescaling if you are using it correctly.
Steve
What would be the probable reasons that lead to incorrect rescaling? I don’t apply any BC for the initial relaxation of the system, but when I use NVT for 300K, the maximum temp of the system is around 160K.
Regards,
Iman.
Bad damping constant. Incorrect degrees of freedom in computing
the temperature or wrong atoms. User error.
Steve