(no subject)

hello !

can anybody has idea how to use colvar lammps package to calculate orientation?

colvar {

name one

outputAppliedForce on

width 0.5

orientation {
atoms {
indexGroup RMSD_atoms
refPositionsFile rmsd_atoms_refpos.xyz

colvars: Error: could not find index group RMSD_atoms among those provided by the index file


You need to supply an index file that contains the group.