[Pw_forum] Calculation of FES using constrained MD simulations
ananyamondol3 at gmail.com
Fri Oct 4 01:20:08 CEST 2013
Dear QE users.
I want to calculate the free energy difference (FES) using constrained
molecular-dynamics simulations with cp.x. The free energy profile of the
reaction can be obtained by integrating the average constraint force. How
to print the constraint forces in cp.x?
Is it implemented in the cp code ?
With warm regard,
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