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, Ananya -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131003/c89c492d/attachment.html
