a question of fes.dat results

[Albert]

Hello:

I've finished a metaMD in plumed with the following plumed.dat configuration:

d: DISTANCE ATOMS=4569,797
metad: METAD ARG=d SIGMA=0.1 HEIGHT=0.1 PACE=200
PRINT STRIDE=100 ARG=d,metad.bias FILE=COLVAR

Afterwards, I used command:

plumed sum_hills --hills HILLS

to generate a fes.dat file and here is what I obtained:

#! FIELDS d file.free der_d
#! SET min_d 0.679585
#! SET max_d 7.52084
#! SET nbins_d  195
#! SET periodic_d false
    0.679585000   -0.003073228   -0.116178366
    0.714849201   -0.012625552   -0.444000196
    0.750113402   -0.043928051   -1.423999563

I am a little bit confused  about the last two column of the fes.dat output.

The first column seems to be my CV1, the distance. But what is the second column "file.free" and "der_d" ?

Thank you very much.

[Gareth Tribello]

The first column is the free energy and the second column is the derivative of the free energy with respect to the distance.  For your purposes you want to plot the first columns versus the second column.

Gareth

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[Albert]

Great.

Thanks a lot for such helpful advice