PLUMED-NEST-TEST-SITE

Project ID: plumID:24.004
Source: glycine/post-process/plumed.dat
Originally used with PLUMED version: 2.8.1
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

LOADLoads a library, possibly defining new actions. More details FILEfile to be loaded=GraphMolNoDeriv.cpp

# Define groups for the CV
The LOAD action with label  calculates somethingINCLUDEIncludes an external input file, similar to #include in C preprocessor. More details FILEfile to be included=../coms_120.dat
INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details FILEfile to be included=../centers_120.dat
O1: GROUPDefine 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=1-1200:10
The GROUP action with label O1 calculates somethingO2: GROUPDefine 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=2-1200:10
The GROUP action with label O2 calculates somethingC: GROUPDefine 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=3-1200:10
The GROUP action with label C calculates somethingCA: GROUPDefine 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=4-1200:10
The GROUP action with label CA calculates somethingN: GROUPDefine 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=5-1200:10
 
# Define the CV
The GROUP action with label N calculates somethingGRAPHMOLNODERIVThis action is not part of PLUMED and was included by using a LOAD command More details ...
 LABEL=model
 CENTER=COM
 START1=C
 END1=CA
 START2=N
 END2=C
 START3=N
 END3=CA
 START4=CHcenter
 END4=CA
 KCUT=8
 MODEL=model-local.pt
... GRAPHMOLNODERIV

PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=model.* 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