ERROR in Post-treatment

[STM32F103C8T6]

Dear Professor Fu：

Thank you very much for your report, which has taught me a lot. While attempting to use BFEE2 and performing simulations with Gromacs, I encountered an error during the final post-processing step: ‘r_star cannot be larger than r_max of step 7!’.

However, when I set r_star to a sufficiently small value, I received another error: ‘Unknown error! The error message is: math range error’.

I am unsure how to proceed with resolving these issues, so I am seeking your guidance. Thank you very much for your advice!

Attached is the pmf file for this calculation.
czar_pmf_file.zip
Once again, thank you for your work！

[STM32F103C8T6]

Dear Professor Fu,

After attempting simulations with another system, I still encountered the error 'r_star cannot be larger than r_max of step 7!' in the results. However, when I reduced r_star to less than 3, I was able to obtain the calculation results. But when I assigned different values to r_star, the calculated free energy values were not consistent.



This seems to contradict what you mentioned in your paper that 'The choice of r* should not affect the result of the free-energy calculation.' I would like to ask for your guidance on where I might have gone wrong.

Best regards,
Xinci Shang
Soochow University

pfm_file.zip

[fhh2626]

Hi @STM32F103C8T6 ,
Please, look at your PMF of step 7. The r_star should be set to the largest distance explored in this step.