[Q-e-developers] restraints with cpmd

Philip Kiefer philip.kiefer at colorado.edu
Fri May 17 00:32:15 CEST 2013


 I am running cpmd simulations with quantum espresso.
 I would like to run with restraints on two atoms, ie adding a harmonic force constant to their separation distance.
I would prefer this to the CONSTRAINTS option.
The RESTRAINTS option is present with the original cpmd code (ie from cpmd.org).
Is there a RESTRAINTS option with quantum espresso?

Phil Kiefer
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