Files

[files] #

Here, you can control pathes and outpu file name and format.

Example #

[files]
output.path         = "data/"
output.prefix       = "protein1"
output.format       = "xyz"
output.progress_bar = false
input.path          = "input/"

Input Reference #

files table has 2 sub-tables, named output and input.

files.output #

  • prefix: String
    • Filename without extension. The name output file will be {prefix}.log or something like that.
  • path: String
    • The path where output files will be created. The directory must exist before running Mjolnir.
  • format: String
    • Format of the trajectory file. One of the following.
    • "xyz"
    • "dcd"
    • "trr"
    • If xyz or dcd is chosen, {prefix}_position and {prefix}_velocity will be created.
  • progress_bar: Bool (Optional. By default, true.)
    • If true, progress bar will be printed.
    • If the output is redirected to a file, Mjolnir automatically suppresses it.

files.input #

  • path: String (Optional. By default, ".")
    • The path where Mjolnir look for files included.