CONTROL

NAME
CONTROL - Indicate initial conditions

SYNOPSIS
CONTROL  icontrol

DESCRIPTION
ORAC can run simulations or minimization reading the system initial momenta and/or coordinates from different sources. If the integer argument icontrol is zero, the simulation run must commence from coordinates either stored entirely in a PDB file or generated by ORAC itself from some initial configuration (see CELL or SPACE_GROUP in &SETUP). CONTROL 0 implies that all system momenta are initialized from the Boltzmann distribution at the wanted temperature. When CONTROL 2, the run is started from the restart file defined by the command SAVE or RESTART in &INOUT. With CONTROL 2 all system averages are zeroed. The same action is taken if CONTROL 1, but the averages are not initialized to zero.

EXAMPLES
CONTROL 2
Run a simulation from a restart file and set all averages to zero.

DEFAULTS
CONTROL 0

WARNINGS
When restarting a run with a different integration scheme form the one used in the restart file, CONTROL should be set to 2. If not, unpredictable behavior may occur.