Dear all,

I am interested in finding out how to run an MD model, using an input file, and indicate in it that I want to write out the coordinates of the of the atoms in the system at certain intervals, basically to save selected frames of the trajectory. Below there is a small fragment of one of my input files where I illustrate what I'm trying to do. Any input or recommendation will be of great help.

Thanks a lot.

# Dynamics Section:

  minimize

  dynamics \\

    time = 20.00 \\

    timestep = 1.00 \\

    ensemble = NPT \\

    temperature = 300.00 \\

    press_choice = stress \\

    sxx = -0.00003 \\

    syy = -0.00003 \\

    szz = -0.00003 \\

    deviation = 5000.00 \\

    execute frequency = 1.00 \\

    command = {print table file = uc1-SacNPT.tbl +average  +batch_average  batch_size = 1 +cell +energy +state +stress +strain} \\

    command = {writeFile coordinate filename = uc1-SacNPT.arc} # This command should do what I intend to do, which is to print the configuration at each step of the dynamics (20 steps in this case); but it does not. The file printed is identical to the one printed using the command below

    writeFile coordinate filename = uc1-SacNPT.cor  # This command prints a single set of coordinates corresponding to the last configuration of the system

Is there any way one could save all or selected frames of a particular trajectory?

Best regards.

John Rivas.