[gmx-users] Regarding PMF profile in umbrella samplling

Sathish Kumar sathishk238 at gmail.com
Fri Jul 3 09:28:43 CEST 2015

Dear gromacs-users,

                            I have run umbrella samplling for RNA and
nanoparticle. For this system, I got the PMF in which there is no plateau
value and it has constant minimum value. in the last window of umbrella
samplling, there is no interaction between RNA and nanoparticle and even
though adding of more windows also I am not getting plateu value in PMF
profile. From this profile can i calculate the binding free energy? please
suggest me.

The link for the PMF profile



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