Search found 3 matches
- Thu Mar 17, 2011 9:13 am
- Forum: Ground state
- Topic: monitor temperature during molecular dynamics
- Replies: 4
- Views: 4996
Re: monitor temperature during molecular dynamics
Thanks for answering. if T=const it sounds more like the velocities are being rescaled, instead of a thermostat being used, which I agree should give fluctuations around the mean value. Have you checked the subroutine to make sure a NH thermostat is being used? I checked again and yes, a thermostat ...
- Mon Jan 17, 2011 6:08 pm
- Forum: Ground state
- Topic: monitor temperature during molecular dynamics
- Replies: 4
- Views: 4996
Re: monitor temperature during molecular dynamics
To partly answer my own question: First, a correction: I did test ionmov 13 because, according to the documentation, only for this case are Nose-Hoover chains implemented (I'd like to do NPT-MD according to MTTK [1] anyway): ionmov 13 optcell 2 dtion 20 nnos 3 # defaults qmass 10 10 10 bmass 10 mdit...
- Mon Jan 10, 2011 4:59 pm
- Forum: Ground state
- Topic: monitor temperature during molecular dynamics
- Replies: 4
- Views: 4996
monitor temperature during molecular dynamics
Hello
I recently tried Abinit's MD engine (v6.4.2, ionmov 8) to test the Nose-Hoover thermostat. However, the code does not seem to print the temperature at each time step. Is there an input variable to activate this which I may have overlooked? Thank you for your time.
best,
Steve
I recently tried Abinit's MD engine (v6.4.2, ionmov 8) to test the Nose-Hoover thermostat. However, the code does not seem to print the temperature at each time step. Is there an input variable to activate this which I may have overlooked? Thank you for your time.
best,
Steve