Hi I want to do simulated annealing using the CPMD/BOMD facility in the 3.1.1(latest version) of the PWscf code. I had no previous experience of running molecular dynamics. I need help regarding the input parameters and their functions in the molecular dynamics calculation. And where can I find a detailed documentation of dynamics calculations using the PWscf code. Thank You.
-- K.Hari Krishna Reddy (Int.Ph.D) Prof. E.D.Jemmis' group (080-22933348) Inorganic and Physical Chemistry Indian Institute of Science
