I want to fix the orientation of a molecules (with atom number 1 to 100) using colvars.My question is regarding the referencing atoms. In NAMD we can reference a pdb file. How is this done in LAMMPS ? The colvar manual used NAMD syntax.
centers (1.0, 0.0, 0.0, 0.0)
The above syntax generating the error: Error: must define a set of reference coordinates. The problem is in defining the reference structure. What is the right syntax.