[Pw_forum] Constraints of the distance between centers of mass in CP.x

yukihiro_okuno at fujifilm.co.jp yukihiro_okuno at fujifilm.co.jp
Tue Aug 24 04:00:43 CEST 2010

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.)


Yukihiro Okuno.

More information about the users mailing list