Hi everyone,
I have some question regarding Wham analysis
As per amber tutorial, I have multiplied my force constant with 2 for wham analysis.
But while doing WHAM analysis
wham 1.1 3.6 32 0.01 300 0 meta.dat resul.txt
0.01 is the tolerance for reconstructing the PMF in Kcal
If I change the value from 0.01 to 0.0001 and keep on changing until and unless my result stop changing, it seems that my result has changed from 18Kcal/mol to around 50Kcal/mol.
I am confused why energy barrier has changed so much.
Can anyone suggest me that I can move ahead with results obtained with 0.01 kcal or not
Thanking you,
-AT
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Received on Thu Oct 12 2017 - 14:30:02 PDT
