Properties

• Output <number>

  At output level $>=$ 5, type line(s) with some data (time step, energies, etc) each <number> of steps

  Default: 1

• Average_freq <number>

  Defines how often to collect averages: various internal degrees of freedom, partial energies, probabilities of subensembles in the expanded ensemble mode.

  Default: 1

• Serie_average <number>

  Compute and remember intermediate averages over series of <number> steps

  Default: 10000

• Average_from <number>

  Begin final averaging over series (see Serie_average keyword) from series with the given <number>

• Average_internal yes/no

  Whether to compute average values of all bond lengths, angles and their energies

  Default: no

• Dump_XMOL yes/no

  Dump the final configuration in “XMOL” format

  Default: no

• Trajectory <format> <step> <num_conf> <list>

  Dump trajectory.

  <format> may be one of:

  bincrd - binary with coordinates only

  binvel - binary with coordinates and velocities (in Å/fs)

  asccrd - ACSII (XMOL-format) with coordinates only

  ascvel - ACSII (XMOL-type format) with coordinates and velocities

  ascfor - ACSII (XMOL-type format) with coordinates and forces (in kJ/mol/Å)

  ascfvl - ACSII (XMOL-format) with coordinates, velocities and forces

  <step> is time interval (in femtoseconds) between the configurations saved in the trajectory file

  <num_conf> - number of configurations in each trajectory file. After filling <num_conf> configuration in a trajectory file, the program begins to write configurations in the next file. Trajectory files acquire extensions .001, .002, .003, etc

  <list> - list (in the form of numbers 0 or 1 for each molecule type) which signals whether to include molecules of this type into trajectory. <list> may be set also to “all” (all molecules)

  Units for velocities in the trajectory file are Å/fs.

• Bond_list yes/no

  Generate list of all bonds and put it in file bond.list

  Default:no

• End

  end of the input file. This line is compulsory