umbrella sampling

This sounds like you maybe already performed the simulations. If so, simulations of what kind?

You need to run the simulations with umbrella sampling. Here are some tutorials.

http://ambermd.org/tutorials/advanced/tutorial17/index.htm

http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/umbrella/06_umbrella.html

https://www.charmm.org/charmm/documentation/by-version/c40b1/params/doc/adumb/

Hi, which program you are using for simulation? generally it is recommended to define your reaction coordinates before you run the simulation as this is computationally expensive. Umbrella sampling is logical choice, and other ways can be found in these articles:

Article Calculations of potential of mean force: application to ion-...

Article Molecular dynamics—Potential of mean force calculations as a...

Good luck.

@Muhammad_Ayaz_Anwar

I am using Materials Studio simulation package.

Thanks for your guides.

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