Metadynamics Colvar UNITS and how to define COM
chri... at gmail.com
Mon Jan 30 12:46:06 CET 2017
Hello, I'm using Plumed2 for my metadynamics calculation.
I have a diatomic gas molecule exploring distance between H2 and metal
Initially I used a simple Distance colvar (between one gas atom and metal),
but it gave me 2 minima probably
because the gas atom can flip. So I want to use center-of-mass (COM) of gas
molecule and the metal.
(1) I can't seem to find a simple way of doing this [why is there no option
for groups in the Distance colvar?]
I tried this but it's not elegant.
ATOMS 4276 4277 3775 3775
# distance 1 = ( 4276 - 4277 )
# distance 2 = ( 3775 - 3775 )
(2) What is the unit of the Distance colvar?
I want it to be Angstrom. I am specifying Angstrom for the ABC of the box,
does this translate
to the same unit ?
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