Project ID: plumID:19.012
Source: paissoni2019_martiniSAXS/Protein-DNA/plumed-main.dat
Originally used with PLUMED version: 2.6
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr

Click on the labels of the actions for more information on what each action computes
tested onv2.9
tested onmaster
#SETTINGS NATOMS=120254
MOLINFO
This command is used to provide information on the molecules that are present in your system. More details
STRUCTURE
a file in pdb format containing a reference structure
=aacgmodel.pdb
WHOLEMOLECULES
This action is used to rebuild molecules that can become split by the periodic boundary conditions. More details
ENTITY0
the atoms that make up a molecule that you wish to align
=1-11104
### BEADS DEFINITION
INCLUDE
Includes an external input file, similar to #include in C preprocessor. More details. Show included file
FILE
file to be included
=plumed-beads.dat

## RESTRAINTS
INCLUDE
Includes an external input file, similar to #include in C preprocessor. More details. Show included file
FILE
file to be included
=plumed-restr.dat

### METAINFERENCE
INCLUDE
Includes an external input file, similar to #include in C preprocessor. More details. Show included file
FILE
file to be included
=plumed-saxsCG.dat
saxsbias:
BIASVALUE
Takes the value of one variable and use it as a bias More details
ARG
the input for this action is the scalar output from one or more other actions
=(saxsdata\.score
STRIDE
the frequency with which the forces due to the bias should be calculated
=10
#STAT statcg:
STATS
Calculates statistical properties of a set of collective variables with respect to a set of reference values. More details
ARG
the input for this action is the scalar output from one or more other actions
=(saxsdata\.q
PARARG
the input for this action is the scalar output from one or more other actions without derivatives
=(saxsdata\.exp
## PRINT
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
=(saxsdata\.score),(saxsdata\.scale),(saxsdata\.acceptScale),(saxsdata\.acceptSigma),(saxsdata\.sigma
STRIDE
the frequency with which the quantities of interest should be output
=500
FILE
the name of the file on which to output these quantities
=BAYES.SAXS
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
=(saxsdata\.q
STRIDE
the frequency with which the quantities of interest should be output
=500
FILE
the name of the file on which to output these quantities
=QVALCG
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
=statcg
STRIDE
the frequency with which the quantities of interest should be output
=500
FILE
the name of the file on which to output these quantities
=ST.SAXSCG
ENDPLUMED
Terminate plumed input. More details