PLUMED-NEST

Project ID: plumID:21.005
Source: SF-prof/plumed_structure_factor_OO.dat
Originally used with PLUMED version: 2.7-mod
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

# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details. 
LOADLoads a library, possibly defining new actions. More details FILEfile to be loaded=../codes/StructureFactor_sphericallyAveraged.cpp

The LOAD action with label  calculates somethingGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=2-324:3,3-324:3 LABELa label for the action so that its output can be referenced in the input to other actions=O

The GROUP action with label O calculates somethingsf: STRUCTURE_FACTOR_SPHERICALLY_AVERAGEDThis action is not part of PLUMED and was included by using a LOAD command More details N2_MAX=250 ATOMS=O 

PRINTPrint quantities to a file. More details FMTthe format that should be used to output real numbers=%g STRIDE the frequency with which the quantities of interest should be output=1 FILEthe name of the file on which to output these quantities=COLVAR-sfOO ARGthe labels of the values that you would like to print to the file=sf.*