- #1
SchroedingersLion
- 215
- 57
Hi,
is anyone here familiar with the Nosé Hoover Thermostat for the realization of a canonical ensemble in a molecular dynamics simulation?
I have a few questions to the derivation and I only have the original paper of Nosé where the basics are derived. I uploaded it here: http://docdro.id/83YghJO
The section IIA.
My questions:
1) does virtual variable also imply virtual time? E.g., is the virtual coordinate q dependent on the virtual time t or can you write the virtual q both way, with virtual time t and with real time t'?
2) Is he using the new variable s with respect to virtual time t or with respect to real time t'?
3) What does q=q' mean? Does that mean that, if you insert the same virtual time t in q and q', both are identical? Or does that mean q(t)=q'(t') where t' is the point in time that corresponds to t? Or is that the same... I am confused.
In case someone knows, I would appreciate the help!
Regards
is anyone here familiar with the Nosé Hoover Thermostat for the realization of a canonical ensemble in a molecular dynamics simulation?
I have a few questions to the derivation and I only have the original paper of Nosé where the basics are derived. I uploaded it here: http://docdro.id/83YghJO
The section IIA.
My questions:
1) does virtual variable also imply virtual time? E.g., is the virtual coordinate q dependent on the virtual time t or can you write the virtual q both way, with virtual time t and with real time t'?
2) Is he using the new variable s with respect to virtual time t or with respect to real time t'?
3) What does q=q' mean? Does that mean that, if you insert the same virtual time t in q and q', both are identical? Or does that mean q(t)=q'(t') where t' is the point in time that corresponds to t? Or is that the same... I am confused.
In case someone knows, I would appreciate the help!
Regards