PRINT_ENERGY

NAME
PRINT_ENERGY - print out (unscaled) energies terms
SYNOPSIS
PRINT_ENERGY  fplot   OPEN  filename
DESCRIPTION
Controls intermediate printing of the unscaled energy terms: (1) stretching+bending+improper torsions, (2) proper torsions+1-4, (3) real space electrostatic+Lennard-Jones. The energy terms are appended to the history file filename, along with the time step and the replica index. The dumping frequency, in fs, is fplot.
EXAMPLES
PRINT 60.0 OPEN test.ene
Print energies to the file file test.ene every 60 fs.
DEFAULTS
No info is printed.


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procacci 2021-12-29