Puzzles about umbrella sampling simulation at different temperatures

[Fene Gao]

Dear plumed users,

I want to construct free energy profiles from the Ab initio umbrella sampling simulations at different temperatures using PLUMED 2.5 with CP2K 7.1.

When I do the simulation at 300K, I run wham.py (https://www.plumed.org/doc-v2.5/user-doc/html/lugano-2.html):(1) python wham.py biases.dat 40 2.49, (2)python do_fes.py allpp-w.dat 1 -6.00 -0.75 50 2.49 fes.dat, where 2.49 is the temperature in energy unit (here simulation is at 300K)

When I do the simulation at 600K, I run wham.py and do_fes.py: (1) python wham.py biases.dat 40 4.98, (2)python do_fes.py allpp-w.dat 1 -6.00 -0.75 100 4.98 fes.dat, where 4.98 is the temperature in energy unit (here simulation is at 600K)

If I want to get results at several temperatures, I need to run multiple simulations, which can be very time-consuming.

I was wondering if it is possible to do a simulation once at a certain temperature and use Plumed for some post-processing to get results at different temperatures. if so, could someone kindly point out the precedure?

Any suggestion is welcome, thank you in advance!

Best wishes!

Fen'e Gao