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: Temp_ion = 216.338 K
siesta: Temp_ion = 24.889 K
siesta: Temp_ion = 204.911 K
siesta: Temp_ion = 416.811 K
siesta: Temp_ion = 281.607 K
siesta: Temp_ion = 36.181 K
siesta: Temp_ion = 58.008 K
siesta: Temp_ion = 343.699 K
siesta: Temp_ion = 482.636 K
siesta: Temp_ion = 222.906 K
siesta: Temp_ion = 49.991 K
siesta: Temp_ion = 342.534 K
siesta: Temp_ion = 555.130 K
siesta: Temp_ion = 327.737 K
siesta: Temp_ion = 35.523 K
siesta: Temp_ion = 97.661 K
siesta: Temp_ion = 453.434 K
siesta: Temp_ion = 590.339 K
siesta: Temp_ion = 239.125 K
siesta: Temp_ion = 60.871 K
siesta: Temp_ion = 482.552 K
So, a question is : how to perform MD calculations with constant temperature
(Nose thermostat)?
Many thanks,
Best wishes,
Sergey
