Output Control

DCD-ARCHIVE

Writes trajectory frames to a single binary CHARMM/XPLOR DCD archive with a .dcd extension. The file can be read by visualization and analysis tools such as VMD. New frames are appended if the DCD file already exists; otherwise a new file is created. Without this keyword, coordinates are written to a formatted Tinker .arc archive unless another archive mode is selected.

EXC-MOMENT [integer list]

Specifies atoms to exclude when calculating the system charge, static, and induced dipole moments printed by SAVE-USYSTEM. Individual atom numbers and ranges may be supplied using the standard Tinker integer-list syntax.

NOCOORD

Suppresses coordinate trajectory output. Other requested output, such as restart data, velocities, forces, or dipoles, is unaffected.

NODYN

Suppresses periodic updates of the dynamics restart .dyn file during a simulation. A final restart file is written when the simulation finishes.

SAVE-DEFIELD

Writes the direct electric-field components on each atom for polarizable models whenever a coordinate trajectory frame is saved. The field components are in megavolts per centimeter (MV/cm). Output is written as numbered cycle files ending in de, a formatted .def file, or a binary .dcdde file, depending on the selected archive mode.

SAVE-FORCE

Writes the force components on each atom whenever a coordinate trajectory frame is saved. The force components are in kilocalories per mole per angstrom (kcal/mol/Å). Depending on the selected archive mode, forces are written to numbered cycle files ending in f, a formatted .frc file, or a binary .dcdf file. Force output is unavailable for rigid-body and multiple-time-step integrators.

SAVE-ONLY [integer list]

Restricts trajectory coordinates and requested per-atom vector output to the specified atoms. Individual atom numbers and ranges may be supplied using the standard Tinker integer-list syntax.

SAVE-TEFIELD

Writes the total electric-field components on each atom for polarizable models whenever a coordinate trajectory frame is saved. The field components are in megavolts per centimeter (MV/cm). Output is written as numbered cycle files ending in te, a formatted .tef file, or a binary .dcdte file, depending on the selected archive mode.

SAVE-UCHARGE

Writes the atomic charge-dipole components whenever a coordinate trajectory frame is saved. The dipole components are in Debye. Output is written as numbered cycle files ending in uc, a formatted .uchg file, or a binary .dcduc file, depending on the selected archive mode.

SAVE-UDIRECT

Writes the direct induced-dipole components on each atom for polarizable models whenever a coordinate trajectory frame is saved. The dipole components are in Debye. Output is written as numbered cycle files ending in ud, a formatted .udir file, or a binary .dcdud file, depending on the selected archive mode.

SAVE-UINDUCE

Writes the atomic induced-dipole components for polarizable models whenever a coordinate trajectory frame is saved. The dipole components are in Debye. Output is written as numbered cycle files ending in ui, a formatted .uind file, or a binary .dcdui file, depending on the selected archive mode. This keyword replaces the former SAVE-INDUCED name.

SAVE-USTATIC

Writes the atomic static-dipole components whenever a coordinate trajectory frame is saved. The dipole components are in Debye. Output is written as numbered cycle files ending in us, a formatted .ustc file, or a binary .dcdus file, depending on the selected archive mode.

SAVE-USYSTEM

Writes the system charge, static, and induced dipole moments to the log at each saved trajectory frame. It also reports the corresponding dipole components accumulated by atom type. Induced-dipole values are included when a polarizable model is active. All reported dipole components are in Debye.

SAVE-VELOCITY

Writes the velocity components on each atom whenever a coordinate trajectory frame is saved. The velocity components are in angstroms per picosecond (Å/ps). Depending on the selected archive mode, velocities are written to numbered cycle files ending in v, a formatted .vel file, or a binary .dcdv file.

SAVE-VSYSTEM

Writes velocity components accumulated by atom type to the log at each saved trajectory frame. The velocity components are in angstroms per picosecond (Å/ps).