about the thermalsat
Posted: Thu Jun 16, 2011 6:00 am
Hi all, I have a question when setting the SMASS when I do the molecular dynamic calculation,
for example:if I set the SMASS=-1, and TEBEG equal to TEEND, so now I have a thermostat which can keep the temperature constant, more or less like a Andersen thermostat, however I do not whether this method is reliable if compared with the Nose. Although I have test that, during the simulation, the temperature is constant. Would any one like to give some hints on this point?Thanks in advance.
for example:if I set the SMASS=-1, and TEBEG equal to TEEND, so now I have a thermostat which can keep the temperature constant, more or less like a Andersen thermostat, however I do not whether this method is reliable if compared with the Nose. Although I have test that, during the simulation, the temperature is constant. Would any one like to give some hints on this point?Thanks in advance.