tbereau / opt-mhm Goto Github PK

Hi Tristan,

I am working on a system using your generic CG model, J Chem Phys 130, 235106 (2009). After running parallel tempering simulations, I want to calculate the specific heat of the system like the way you did in Fig.11 in the paper and I intend to use opt-mhm to do this task. When reading the options by executing opt-mhm without arguments, I'm not sure how the program works. For example, after running remd using peptideB with Espresso, we have multiple "temp-folders" with observables.dat, histogram.dat and configuration files in each. How can we feed the data files in opt-mhm to calculate the free energy and specific heat? Could you give some tips on this?

Thank you very much.

-Martin-