- NAME
REJECT - Provide the length of the rejection phase
- SYNOPSIS
REJECT freject
- DESCRIPTION
During the equilibration or rejection phase only instantaneous results
are printed, while averages are discarded. The real argument freject
indicates the time lag, in femtoseconds, of the rejection phase.
- EXAMPLES
REJECT 1000.0
Does not accumulate averages during the initial 1000.0 fs of the run.
- WARNINGS
This command is inactive during a minimization run (see command MDRUN in &SIMULATION).
procacci
2021-12-29