[gmx-developers] The conserved En. calculation in v-rescale algorithm

执念 wadelv at foxmail.com
Mon Oct 13 13:52:36 CEST 2014

Dear ALL,
   I am trying to calculate the conserved energy (H-tilde) in Bussi's v-rescale algorithm (jcp,2007).
Mark had mentioned that the conserved En. in standard output file is the H in bussi's paper. 
According to the eq. 15 in bussi's paper, we just need to get the time integration of dK if we have had the H.
Although I know not too much about the source codes of gmx, I carefully checked the coupling.c file, and noticed a variable -- therm_integral[i] in the fucntion vrescale_tcoupl().
The therm_integral[i]-= Ek_new - Ek,seems like an accumulation of the -dK.
If it realy is the sum of -dK, the problem could become simple.
What I need to do is just like this: H-tilde=H-Tau-t* therm_integral[i].‍

Is that right?

I really need your help.

Any suggestion is valuable.


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