calculate RFD from vector

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1

in rdf command is necessay only one type of atoms.

I use cordinates from compute com.

part of my input

Atom Groupings

group all id 1:767
group RIGTHF molecule 1:59
group THFmol type 1 2 3

END Atom Groupings

compute center of mass

compute comthf RIGTHF chunk/atom molecule
compute mycomthf RIGTHF com/chunk comthf
fix comthf all ave/time 200 1 200 c_mycomthf[*] file COMTHF.out mode vector

regards

Alberto

2

Not sure what you are asking. There is no compute rdf/chunk
command that will calc the RDF of the COMs of a bunch
of chunks (molecules). Someone would have to
add that to LAMMPS.

Steve