Project ID: plumID:19.069
Source: ibuprofen_solvent_interfaces_input_and_plumed/110_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 onv2.10
tested onmaster
#SETTINGS NATOMS=200000
#center of mass of all bulk ibuprofen molecules using carbons on the benzene ring C4 - C9
INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included file FILEfile to be included=COM_bulk.dat

# celnter of mass of all solvent molecules INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included file FILEfile to be included=COM_solvent.dat # solvent group and pseudobulk groups INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included file FILEfile to be included=groups.dat # defining distance e.g d1: DISTANCE ATOMS=s1,pseudobulk INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included file FILEfile to be included=distance.dat