Project ID: plumID:19.069
Source: ibuprofen_solvent_interfaces_input_and_plumed/011_face/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
#center of mass of all bulk ibuprofen molecules using carbons on the benzene ring C4 - C9
INCLUDE
Includes an external input file, similar to #include in C preprocessor. More details. Show included file
FILE
file to be included
=COM_bulk.dat

# 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 and pseudobulk groups
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 e.g d1: DISTANCE ATOMS=s1,pseudobulk
INCLUDE
Includes an external input file, similar to #include in C preprocessor. More details. Show included file
FILE
file to be included
=distance.dat
#printing all d.z
INCLUDE
Includes an external input file, similar to #include in C preprocessor. More details. Show included file
FILE
file to be included
=print.dat

ENDPLUMED
Terminate plumed input. More details