Ensemble Population Calculation

[Derreck Wanlambok Nongspung]

Dear Newton-X users,

I am currently working on the calculation of state populations. While analyzing my trajectories, I would like to better understand how the ensemble population is computed, particularly the generation of the population_boot.dat  file.

In this context, I would be grateful if you could clarify:

• From which files within each trajectory the values of pop_mean and pop_ci are obtained.
• Which coefficient values are taken in the final population vs time plot  
  

I want to ensure that I correctly interpret the population data and fully understand the analysis workflow.

Thank you very much for your time.

Regards,
Derreck WN
Research Scholar
Department of Chemistry
IIT Guwahati, Assam
781039, India

[Rafael Souza]

Hello,

Each trajectory contains the "populations.dat" file, which Ulamdyn reads. This is the population of each trajectory. It is computed from the coefficients in "wf.dat" as pop_j = c_j^* c_j. (here)

Ulamdyn reads the population for all trajectories and takes the average. It can use simple average if you use "create_stats", but it is recommended to use "bootstrap", which uses the bootstrap method to compute the mean and confidence interval (_ci).

Best regards,
Rafael

[Derreck Wanlambok Nongspung]

Dear Rafael,

Thank you for your clear and helpful explanation. It has clarified my understanding of the analysis.

Best regards,
Derreck WN