NTV-Zero point energy

[yilmaz]

hi,
Finally "try and error" i found the rigt SMASS>0 value for my bulk system. now temperature ossilations behave nicely around the specified tempereture. For those who have trouble with crazy temperature ossilations in Nose-Hover, i recommend to try SMASS values on a small system with less accuracy until you get the ONE.

However at initial few steps temperature gets too high because of the un-corrected Zero Point Energy, later it gets right if you have right SMASS value.

my question is:

do i need to do Zero Point Energy corrections before i start a NTV kind MD.

thanks for any comments.

[graeme]

There is no zero point energy correction in classical dynamics. By definition, you are treating the nuclei classically.

Also, zero point energy is unrelated to the thermostat. An initial increase in temperature could be due to an unrelaxed initial geometry, but it could not have anything to do with zero point energy.