[gmx-users] number of water molecules affects the PMF

[Ozge Engin]

Hi Chris,

The two setups were different from each other in terms of only the number of
water molecules. Even the starting
conformations for the two peptides were the same. I especially took care
about that to leave only the number of molecules as a variable.

I calculated the error by dividing the whole data to 4, and calculated the
standard deviation between the 4 sets, and divided the result by sqrt (3).

For the Xavier's suggestion: I think I should wait a little, at least until
having the same length of trajectory for the two sets.

Thanks

-- 
Ozge Engin
★☆
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