[gmx-users] Jarzynski equality in pulling simulation

[Samrat Pal]

Dear All,
                I am trying to do unfolding simulation of a protein by applying 
pulling code in GROMACS. Now, as the pulling speed is much more faster than the 
optical trap experiment or the AFM experiment, what would be more logical to get 
the PMF/free energy of the simulation -

(1) running multiple trajectories and apply Jarzynski equality to get free 
energy 

                                OR
(2) running a single trajectory and taking configurations at different distances 
and then apply umbrella sampling to compute PMF.

Please advise. 
Thanks in advance,
Samrat Pal



      
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