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
help!