PLUMED-NEST

Project ID: plumID:21.039
Source: data/ala2-multi/2_training_cvs/plumed.dat
Originally used with PLUMED version: 2.8
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=plumed
Enables syntax highlighting for PLUMED files in vim. See here for more details. 

####################################
#  >> Alanine Dipeptide <<
#  DRIVER - Compute descriptors 
####################################

# Define descriptors
INCLUDE
Includes an external input file, similar to #include in C preprocessor. More details. Show included file
 
FILE
file to be included
=../plumed-descriptors.dat
# The command:
# INCLUDE FILE=../plumed-descriptors.dat
# ensures PLUMED loads the contents of the file called ../plumed-descriptors.dat
# The contents of this file are shown below (click the red comment to hide them).
# vim:ft=plumed
Enables syntax highlighting for PLUMED files in vim. See here for more details. 

####################################
#  >> Alanine Dipeptide <<
#  Aux. file - list of descriptors 
####################################

# Define descriptors
d1:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=2,5
The DISTANCE action with label d1 calculates a scalar quantityd2:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=2,6
The DISTANCE action with label d2 calculates a scalar quantityd3:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=2,7
The DISTANCE action with label d3 calculates a scalar quantityd4:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=2,9
The DISTANCE action with label d4 calculates a scalar quantityd5:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=2,11
The DISTANCE action with label d5 calculates a scalar quantityd6:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=2,15
The DISTANCE action with label d6 calculates a scalar quantityd7:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=2,16
The DISTANCE action with label d7 calculates a scalar quantityd8:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=2,17
The DISTANCE action with label d8 calculates a scalar quantityd9:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=2,19
The DISTANCE action with label d9 calculates a scalar quantityd10:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=5,6
The DISTANCE action with label d10 calculates a scalar quantityd11:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=5,7
The DISTANCE action with label d11 calculates a scalar quantityd12:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=5,9
The DISTANCE action with label d12 calculates a scalar quantityd13:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=5,11
The DISTANCE action with label d13 calculates a scalar quantityd14:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=5,15
The DISTANCE action with label d14 calculates a scalar quantityd15:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=5,16
The DISTANCE action with label d15 calculates a scalar quantityd16:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=5,17
The DISTANCE action with label d16 calculates a scalar quantityd17:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=5,19
The DISTANCE action with label d17 calculates a scalar quantityd18:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=6,7
The DISTANCE action with label d18 calculates a scalar quantityd19:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=6,9
The DISTANCE action with label d19 calculates a scalar quantityd20:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=6,11
The DISTANCE action with label d20 calculates a scalar quantityd21:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=6,15
The DISTANCE action with label d21 calculates a scalar quantityd22:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=6,16
The DISTANCE action with label d22 calculates a scalar quantityd23:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=6,17
The DISTANCE action with label d23 calculates a scalar quantityd24:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=6,19
The DISTANCE action with label d24 calculates a scalar quantityd25:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=7,9
The DISTANCE action with label d25 calculates a scalar quantityd26:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=7,11
The DISTANCE action with label d26 calculates a scalar quantityd27:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=7,15
The DISTANCE action with label d27 calculates a scalar quantityd28:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=7,16
The DISTANCE action with label d28 calculates a scalar quantityd29:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=7,17
The DISTANCE action with label d29 calculates a scalar quantityd30:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=7,19
The DISTANCE action with label d30 calculates a scalar quantityd31:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=9,11
The DISTANCE action with label d31 calculates a scalar quantityd32:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=9,15
The DISTANCE action with label d32 calculates a scalar quantityd33:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=9,16
The DISTANCE action with label d33 calculates a scalar quantityd34:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=9,17
The DISTANCE action with label d34 calculates a scalar quantityd35:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=9,19
The DISTANCE action with label d35 calculates a scalar quantityd36:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=11,15
The DISTANCE action with label d36 calculates a scalar quantityd37:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=11,16
The DISTANCE action with label d37 calculates a scalar quantityd38:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=11,17
The DISTANCE action with label d38 calculates a scalar quantityd39:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=11,19
The DISTANCE action with label d39 calculates a scalar quantityd40:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=15,16
The DISTANCE action with label d40 calculates a scalar quantityd41:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=15,17
The DISTANCE action with label d41 calculates a scalar quantityd42:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=15,19
The DISTANCE action with label d42 calculates a scalar quantityd43:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=16,17
The DISTANCE action with label d43 calculates a scalar quantityd44:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=16,19
The DISTANCE action with label d44 calculates a scalar quantityd45:  
DISTANCE
Calculate the distance between a pair of atoms. More details
 
ATOMS
the pair of atom that we are calculating the distance between
=17,19

The DISTANCE action with label d45 calculates a scalar quantity
ENDPLUMED
Terminate plumed input. More details

#ENDEXPANSION ../plumed-descriptors.dat

PRINT STRIDE=500 ARG=* FILE=COLVAR_DRIVER

ENDPLUMED
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