Hi Friends,I am trying to use Noose thermostat for CP of a insulator oxide
molecule. According to the previously reported vibration spectra, oscillation
frequency should lie at about 12 THz. Though it did not seem to be working, as
I am getting a fluctuation of tempp about 1000% of set value (T goes upto 1000K
for a set value of 100K). I read somewhere that fluctuations should be
constrained to 1/Sqrt[atoms], so it seems I am not using the correct value of
frequency. I also tried to increase the fnosep to higher values (up to 80 THz),
but it does not show much effect.Will appreciate any suggestion.thanksAmarDMGR
University, Chennai
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