[ase-users] Constraint dynamics and Lagrange multipliers

[Weckman Timo]

Hi all,

I would like to calculate the average force acting on a constraint in a MD simulation. Is there a simple way to get the Lagrange multipliers for, say, a fixed bond length in each time step of the simulation?


---------------------
Timo Weckman
M. Sc. (Tech.), Doctoral Candidate
Computational Chemistry, Department of Chemistry
Aalto University School of Chemical Technology
P.O. Box 16100, FI-00076 AALTO, Finland
 
Office Room: C242b
Tel: +358 50 490 8517
E-Mail: timo.weckman at aalto.fi