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

chris.neale at utoronto.ca chris.neale at utoronto.ca
Tue Jun 1 22:59:20 CEST 2010

It depends on how you generated your error bars and how different your  
two setups were other than different numbers of water. Xavier's  
suggestion to split the sampling in half and report each half to the  
list remains an important piece of data for us to have.

Also, please don't reply to the entire digest. Instead, cut and paste  
the relevant text.


-- original message --

Hi Xavier,

Ok, it would be better to talk with the average values together with the
corresponding error bars. For the system having smaller number of water
molecules the minimum of the PMF  was around -4.31+-0.97 kJ/mol, and for the
other system it was around  -1.75+-1.05 kJ/mol. Therefore, the difference is


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