DCD

NAME
DCD - Write solute and solvent coordinates to a trajectory DCD file

SYNOPSIS
DCD  fplot   OPEN  filename
DCD  fplot   OPEN  filename NOH

DESCRIPTION
This command is active both for solute and solvent molecules. It writes a trajectory file containing the system coordinates and the simulation box parameters. The centers of mass of all molecules are always inside the simulations cell. The dumping frequency, in fs, is fplot. At each writing the system coordinates and the simulation box parameters are appended to the trajectory file filename. During a REM simulation, this file will automatically be complemented by the file filename.rem, where energy terms involved in the REM exchanges, along with the time step and the replica index, will be printed with the same frequency. The file filename.rem contains the same information as the one created by the command PRINT_ENERGY(&REM).

EXAMPLES
DCD 10.0 OPEN test.dcd
Write atomic coordinates to the dcd trajectory file test.dcd every 10 fs.
DCD 10.0 OPEN test.dcd NOH
Write coordinates of non-hydrogen atoms to the dcd trajectory file test.dcd every 10 fs.

WARNINGS
Work only during the acquisition phase (see TIME in environment &RUN).