PLUMED-NEST

Project ID: plumID:21.034
Source: BEMETA/00/plumed.0.dat
Originally used with PLUMED version: 2.5
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

INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included file FILEfile to be included=plumed_be-common.dat
# The command:
# INCLUDE FILE=plumed_be-common.dat
# ensures PLUMED loads the contents of the file called plumed_be-common.dat
# The contents of this file are shown below (click the red comment to hide them).
The INCLUDE action with label plumed_be-common.dat calculates somethingRANDOM_EXCHANGESSet random pattern for exchanges. More details

The RANDOM_EXCHANGES action with label  calculates somethingdih-000-01: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=1,5,22,24
The TORSION action with label dih-000-01 calculates the following quantities:
 Quantity   
 Description  
dih-000-01.value
the TORSION involving these atomsdih-001-00: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=22,24,26,43
The TORSION action with label dih-001-00 calculates the following quantities:
 Quantity   
 Description  
dih-001-00.value
the TORSION involving these atomsdih-001-01: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=24,26,43,45
The TORSION action with label dih-001-01 calculates the following quantities:
 Quantity   
 Description  
dih-001-01.value
the TORSION involving these atomsdih-002-00: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=43,45,47,55
The TORSION action with label dih-002-00 calculates the following quantities:
 Quantity   
 Description  
dih-002-00.value
the TORSION involving these atomsdih-002-01: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=45,47,55,57
The TORSION action with label dih-002-01 calculates the following quantities:
 Quantity   
 Description  
dih-002-01.value
the TORSION involving these atomsdih-003-00: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=55,57,61,69
The TORSION action with label dih-003-00 calculates the following quantities:
 Quantity   
 Description  
dih-003-00.value
the TORSION involving these atomsdih-003-01: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=57,61,69,71
The TORSION action with label dih-003-01 calculates the following quantities:
 Quantity   
 Description  
dih-003-01.value
the TORSION involving these atomsdih-004-00: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=69,71,73,84
The TORSION action with label dih-004-00 calculates the following quantities:
 Quantity   
 Description  
dih-004-00.value
the TORSION involving these atomsdih-004-01: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=71,73,84,86
The TORSION action with label dih-004-01 calculates the following quantities:
 Quantity   
 Description  
dih-004-01.value
the TORSION involving these atomsdih-005-00: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=84,86,88,98
The TORSION action with label dih-005-00 calculates the following quantities:
 Quantity   
 Description  
dih-005-00.value
the TORSION involving these atomsdih-005-01: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=86,88,98,100
The TORSION action with label dih-005-01 calculates the following quantities:
 Quantity   
 Description  
dih-005-01.value
the TORSION involving these atomsdih-006-00: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=98,100,102,105
The TORSION action with label dih-006-00 calculates the following quantities:
 Quantity   
 Description  
dih-006-00.value
the TORSION involving these atomsdih-006-01: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=100,102,105,107
The TORSION action with label dih-006-01 calculates the following quantities:
 Quantity   
 Description  
dih-006-01.value
the TORSION involving these atomsdih-007-00: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=105,107,109,119
The TORSION action with label dih-007-00 calculates the following quantities:
 Quantity   
 Description  
dih-007-00.value
the TORSION involving these atomsdih-007-01: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=107,109,119,121
The TORSION action with label dih-007-01 calculates the following quantities:
 Quantity   
 Description  
dih-007-01.value
the TORSION involving these atomsdih-008-00: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=119,121,123,143
The TORSION action with label dih-008-00 calculates the following quantities:
 Quantity   
 Description  
dih-008-00.value
the TORSION involving these atomsdih-008-01: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=121,123,143,145
The TORSION action with label dih-008-01 calculates the following quantities:
 Quantity   
 Description  
dih-008-01.value
the TORSION involving these atomsdih-009-00: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=143,145,147,164


The TORSION action with label dih-009-00 calculates the following quantities:
 Quantity   
 Description  
dih-009-00.value
the TORSION involving these atomsPRINTPrint quantities to a file. More details STRIDE the frequency with which the quantities of interest should be output=250 ARGthe labels of the values that you would like to print to the file=dih-000-01,dih-001-00,dih-001-01,dih-002-00,dih-002-01,dih-003-00,dih-003-01,dih-004-00,dih-004-01,dih-005-00,dih-005-01,dih-006-00,dih-006-01,dih-007-00,dih-007-01,dih-008-00,dih-008-01,dih-009-00 FILEthe name of the file on which to output these quantities=COLVAR

# --- End of included input --- 

METADUsed to performed metadynamics on one or more collective variables. More details ARGthe labels of the scalars on which the bias will act=dih-000-01 PACEthe frequency for hill addition=500 HEIGHTthe heights of the Gaussian hills=0.8 SIGMAthe widths of the Gaussian hills=0.25 GRID_MINthe lower bounds for the grid=-pi GRID_MAXthe upper bounds for the grid=pi BIASFACTORuse well tempered metadynamics and use this bias factor=10.0 TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=340

ENDPLUMEDTerminate plumed input. More details