At output level 5, type line(s) with some data (time step, energies, etc)
<number> of steps
Defines how often to collect averages: various internal degrees of freedom, partial energies, probabilities of subensembles in the expanded ensemble mode.
Compute and remember intermediate averages over series of
Begin final averaging over series (see
Serie_average keyword) from
series with the given
Whether to compute average values of all bond lengths, angles and their energies
Dump the final configuration in ``XMOL'' format
Trajectory <format> <step> <num_conf> <list>
<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.
<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.
Generate list of all bonds and put it in file bond.list
RDF_calc <restart_option> <RDFcutoff> <nbins>
On-the-flight computation of radial distribution functions is depriciated. Use ``rdf'' utility of the ``tranal'' suite to compute RDFs from the trajectories.
end of the input file. This line is compulsory