Dear Friends,
I am writing to ask you regarding selecting an appropriate ensemble.
I was going to cool a melt from 2000K to 300K and then monitor its
cooling(Temp-time) curve as per the attached figure. So, I performed a
simulation by "fix npt" command and cooled the melt from T=2000k to T=300K.
but actually the resulted temperature-time curve is not similar with the
attached figure.
So I am looking for an ensemble to cool the melt without fixing its
temperature. something like NVE ensemble. is it possible?
in fact, I am looking for an ensemble that do not fix the temperature but
let the system to cool!
regards,
Bahman
Bahman Daneshian
Dear Friends,
I am writing to ask you regarding selecting an appropriate ensemble.
I was going to cool a melt from 2000K to 300K and then monitor its cooling(Temp-time) curve as per the attached figure. So, I performed a simulation by “fix npt” command and cooled the melt from T=2000k to T=300K. but actually the resulted temperature-time curve is not similar with the attached figure.
So I am looking for an ensemble to cool the melt without fixing its temperature. something like NVE ensemble. is it possible?
in fact, I am looking for an ensemble that do not fix the temperature but let the system to cool!
You are misinterpreting what the listed fixes do and what a statistical mechanical ensemble is.
If you want your system to cool down, you have to have some way to remove kinetic energy.
You also seem to be confusing how macroscopic processes work on the microscopic level and seem to be unaware of finite size effects and what time scale MD runs have access to.
Axel