[gmx-users] Umbrella sampling

[rose rahmani]

Hi,

I do umbrella sampling for different distances of AA along surface and i
calculated error by bootstrapping method. Error is less than 0.5 kj.mol-1
in 0.8to1.7 nm far from surface, but in 0.6to0.8 nm error is about 2
kj.mol-1 . The minimum energy is about -5kj.mol-1 at 0.65 nm. All windows
overlapped in histo plot.
So how should i know that this error is neglectable or not? I did sampling
many times but near surface, the error is too much and windows have
significant overlapping and count is about 2 times higher than 0.8 to 1.7
nm.
Would you please help me? Is there any criteria other than overlapping and
estimating error i should notice to?