Dear PWSCF users and developers. We want to calculate the reactive system and in order to calculate
such a system, I knew the constrained dynamics is useful for the treatment of rare events. Now, I want to set the distance between target atom and the center of mass of molecule as a reactive coordinate. Can we set the constraint of the center of mass of some atoms ? Or Can I use "dummy atom" in the calculation of Car-Parrinello method in PW.x or CP.x ? (If we can set dummy atom, I want to set dummy atom on the center of mass of molecule.) Sincerely. Yukihiro Okuno.
