DUMPPROJECTIONS

This is part of the generic module

Dump the derivatives with respect to the input parameters for one or more objects (generally CVs, functions or biases).

Examples

Compute the distance between two groups and write on a file the derivatives of this distance with respect to all the atoms of the two groups

Click on the labels of the actions for more information on what each action computes

x1: CENTER 
ATOMS
the list of atoms which are involved the virtual atom's definition. 
=1-10 The CENTER action with label x1 calculates the position of a virtual atom
x2: CENTER 
ATOMS
the list of atoms which are involved the virtual atom's definition. 
=11-20 The CENTER action with label x2 calculates the position of a virtual atom
d: DISTANCE 
ATOMS
the pair of atom that we are calculating the distance between. 
=x1,x2 The DISTANCE action with label d calculates a single scalar value
DUMPPROJECTIONS 
ARG
the input for this action is the scalar output from one or more other actions. 
=d 
FILE
compulsory keyword 
the name of the file on which to output the derivatives 
=proj 
STRIDE
compulsory keyword ( default=1 )
the frequency with which the derivatives should be output 
=20 The DUMPPROJECTIONS action with label 

Glossary of keywords and components

Compulsory keywords

STRIDE	( default=1 ) the frequency with which the derivatives should be output
FILE	the name of the file on which to output the derivatives
FMT	( default=%15.10f ) the format with which the derivatives should be output

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...
RESTART	allows per-action setting of restart (YES/NO/AUTO)
UPDATE_FROM	Only update this action from this time
UPDATE_UNTIL	Only update this action until this time