Project ID: plumID:19.069
Source: ibuprofen_solvent_interfaces_input_and_plumed/bulk_solution/plumed.dat
Originally used with PLUMED version: 2.3
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=200000
# celnter of mass of all solvent molecules
INCLUDE
Includes an external input file, similar to #include in C preprocessor. More details. Show included file
FILE
file to be included
=COM_solvent.dat
# solvent group
INCLUDE
Includes an external input file, similar to #include in C preprocessor. More details. Show included file
FILE
file to be included
=groups.dat
# defining distance d:
DISTANCES
Calculate the distances between multiple piars of atoms More details
GROUPA
Calculate the distances between all the atoms in GROUPA and all the atoms in GROUPB
=s1
GROUPB
Calculate the distances between all the atoms in GROUPA and all the atoms in GROUPB
=solvent #printing all d.z
DUMPMULTICOLVAR
Basically equivalent to DUMPATOMS More details
DATA
the vector you wish to transform
=d
FILE
the file that you would like to output the data to
=MULTICOLVAR.xyz #gyration radius
GYRATION
Calculate the radius of gyration, or other properties related to it. More details
TYPE
The type of calculation relative to the Gyration Tensor you want to perform
=RADIUS
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1-15
LABEL
a label for the action so that its output can be referenced in the input to other actions
=rg
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
=rg
STRIDE
the frequency with which the quantities of interest should be output
=1
FILE
the name of the file on which to output these quantities
=gyration
ENDPLUMED
Terminate plumed input. More details