PLUMED-NEST

Project ID: plumID:21.034
Source: BEMETA/01/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

INCLUDE
Includes an external input file, similar to #include in C preprocessor. More details. Show included file
 
FILE
file 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).
RANDOM_EXCHANGES
Set random pattern for exchanges. More details

dih-000-01: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=1,5,22,24
The TORSION action with label dih-000-01 calculates a scalar quantitydih-001-00: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=22,24,26,43
The TORSION action with label dih-001-00 calculates a scalar quantitydih-001-01: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=24,26,43,45
The TORSION action with label dih-001-01 calculates a scalar quantitydih-002-00: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=43,45,47,55
The TORSION action with label dih-002-00 calculates a scalar quantitydih-002-01: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=45,47,55,57
The TORSION action with label dih-002-01 calculates a scalar quantitydih-003-00: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=55,57,61,69
The TORSION action with label dih-003-00 calculates a scalar quantitydih-003-01: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=57,61,69,71
The TORSION action with label dih-003-01 calculates a scalar quantitydih-004-00: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=69,71,73,84
The TORSION action with label dih-004-00 calculates a scalar quantitydih-004-01: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=71,73,84,86
The TORSION action with label dih-004-01 calculates a scalar quantitydih-005-00: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=84,86,88,98
The TORSION action with label dih-005-00 calculates a scalar quantitydih-005-01: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=86,88,98,100
The TORSION action with label dih-005-01 calculates a scalar quantitydih-006-00: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=98,100,102,105
The TORSION action with label dih-006-00 calculates a scalar quantitydih-006-01: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=100,102,105,107
The TORSION action with label dih-006-01 calculates a scalar quantitydih-007-00: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=105,107,109,119
The TORSION action with label dih-007-00 calculates a scalar quantitydih-007-01: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=107,109,119,121
The TORSION action with label dih-007-01 calculates a scalar quantitydih-008-00: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=119,121,123,143
The TORSION action with label dih-008-00 calculates a scalar quantitydih-008-01: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=121,123,143,145
The TORSION action with label dih-008-01 calculates a scalar quantitydih-009-00: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=143,145,147,164


The TORSION action with label dih-009-00 calculates a scalar quantity
PRINT
Print quantities to a file. More details
 
STRIDE
 the frequency with which the quantities of interest should be output
=250 
ARG
the input for this action is the scalar output from one or more other actions
=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 
FILE
the name of the file on which to output these quantities
=COLVAR

# --- End of included input --- 

METAD
Used to performed metadynamics on one or more collective variables. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=dih-000-01 
PACE
the frequency for hill addition
=1000 
HEIGHT
the heights of the Gaussian hills
=0.2 
SIGMA
the widths of the Gaussian hills
=0.17 
GRID_MIN
the lower bounds for the grid
=-pi 
GRID_MAX
the upper bounds for the grid
=pi 
BIASFACTOR
use well tempered metadynamics and use this bias factor
=10.0 
TEMP
the system temperature - this is only needed if you are doing well-tempered metadynamics
=340

The METAD action with label  calculates the following quantities:
 Quantity   
 Description  
.bias
the instantaneous value of the bias potential
ENDPLUMED
Terminate plumed input. More details