[gmx-users] How many times should I do Umbrella Sampling

[Agnivo Gosai]

Hello Users

I did one umbrella sampling on a trajectory generated by a pulling
simulation. There were 45 windows in my US and the PMF curve converged with
good overlap of histograms.

However the reviewer is asking for 5 US simulations from 5 pulling sims on
the same system and wants the average free energy from those 5 sims. I was
assuming that the bootstrap calculation takes care of the averages.

If there is a proper explanation / reply for the reviewer please share.

I am unsure as it takes a long time to do one US sim. I did another one for
the same system but for a different pulling simulation and the result is
almost identical. I think as my pulling code is same I am getting more or
less same result.


Thanks & Regards
Agnivo Gosai
Grad Student, Iowa State University.