READ_PDB

NAME
READ_PDB - Read input system coordinates from a PDB file

SYNOPSIS
READ_PDB  filename

DESCRIPTION
This command indicates the name of a file in the protein data bank format which contains the solute and/or solvent coordinates. The name of this file, filename, must be provided. The coordinates of the solvent molecules, if present, must follow those of the solute in the PDB file. The atom labels for solute and/or solvent must correspond with those defined in the topology file (see description in Sec. 10.3). The order of the atoms, within a solute residue or a solvent molecule, specified in the PDB file is unimportant (the ``ORAC order'' corresponds to that specified in the topology file). If the system contains hydrogen atoms, the PDB file ought not to include the hydrogen atoms coordinates. If hydrogen atoms are not present in the PDB file, but they are included in the topological specification of residue or solvent, their coordinates are generated by ORAC according to geometry considerations.

EXAMPLES
READ_PDB test.pdb

WARNINGS
This command has no action if CONTROL in &RUN is different from zero, i.e. if the system coordinates are read from a restart file (see RESTART in &INOUT).