subject:"\[SIESTA\-L\] using Nose options"

Re: [SIESTA-L] using Nose options

2005-07-15 Thread Andrei Postnikov

Dear Sergey, I think, the temperature in a simulation with Nose thermostat is supposed to fluctuate around the target value, because your system exchanges energy with the thermostat. Your fluctuataions seem quite wild, but probably that's because your test system is quite small. I guess they'll

[SIESTA-L] using Nose options

2005-07-15 Thread Sergey Lisenkov

Dear Siesters, I am a little confused when perform MD with Nose thermostat. I put TargetTemperature = 500 K but in output file I see the next behaviour: siesta: Temp_ion = 56.381 K siesta: Temp_ion = 39.006 K siesta: Temp_ion = 251.629 K siesta: Temp_ion = 394.578 K siesta: