Calculation of the DISTANCE FUNCTION COLVAR
Chaim Dryzun
chaima... at gmail.com
Tue Dec 17 10:26:29 UTC 2013
Hello all,
I do not understand how the distance function is calculates: the number
which are produced by the metadynamics simulation are very different from
what I expected.
Attached are my input file and the output COLVAR file.
The relevant section is:
&COLVAR
&DISTANCE_FUNCTION
ATOMS 1 7 2 7
COEFFICIENT -1.0
PBC FALSE
&END DISTANCE_FUNCTION
&END COLVAR
At the beginning of the simulation (the reactant state) d(1-7) is 1.513242
Angstrom and d(2-7) is 2.171484 Angstrom so i expected the distance
function to be 1.513242 - 2.171484 = -1.132264, but the program returns
-2.03441.
Generally speaking, I expected the range of this colvar to be from -1.3 up
to 1.3, but I get numbers between -3.0 up to 3.0.
This prevents me from comparing my results from this simulation with
results obtained from other sources.
Thanks in advance,
Chaim Dryzun
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