DUMPPDB

This is part of the generic module

Output PDB file.

Examples

Glossary of keywords and components

Compulsory keywords

STRIDE	( default=0 ) the frequency with which the atoms should be output
FILE	the name of the file on which to output these quantities
FMT	( default=f ) the format that should be used to output real numbers

Options

ARG	the input for this action is the scalar output from one or more other actions. The particular scalars that you will use are referenced using the label of the action. If the label appears on its own then it is assumed that the Action calculates a single scalar value. The value of this scalar is thus used as the input to this new action. If * or *.* appears the scalars calculated by all the proceeding actions in the input file are taken. Some actions have multi-component outputs and each component of the output has a specific label. For example a DISTANCE action labelled dist may have three components x, y and z. To take just the x component you should use dist.x, if you wish to take all three components then use dist.*.More information on the referencing of Actions can be found in the section of the manual on the PLUMED Getting Started. Scalar values can also be referenced using POSIX regular expressions as detailed in the section on Regular Expressions. To use this feature you you must compile PLUMED with the appropriate flag.. You can use multiple instances of this keyword i.e. ARG1, ARG2, ARG3...
ATOMS	value containing positions of atoms that should be output
DESCRIPTION	the title to use for your PDB output
ATOM_INDICES	the indices of the atoms in your PDB output
ARG_NAMES	the names of the arguments that are being output