From: Hyonseok Hwang (danggi_at_northwestern.edu)
Date: Mon Mar 08 2004 - 12:08:13 CST
Dear all
Now I'm doing PMF calculation using "automated MCTI". Below is my
position restraint for the calculation.
urestraint {
posi pmf (SOLV, 1641) kf=20 low=(0.0 0.0 -11.80) high=(0.0 0.0 -7.0)
}
And shown below is the output file in one time step:
FreeEnergy: nstep time(ps) task lambdaKf lambdaRef delta-G
#steps n*{value target |}
FreeEnergy: 100 0.200 StepUp 1.00000 0.10000
( -0.066, -0.047, -11.356) ( 0.000, 0.000, -11.320)
0.089 |
What I don't understand is the last number is the line, namely "0.089".
What does this number mean?
Thank you very much in advance!
-Hyon
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