PLUMED-NEST

Project ID: plumID:21.021
Source: atlas_inputs/tetra_pept/plumed_biased.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

#
t1: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=5,7,9,15
The TORSION action with label t1 calculates the following quantities:
 Quantity   
 Description  
t1.value
the TORSION involving these atomst2: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=7,9,15,17
The TORSION action with label t2 calculates the following quantities:
 Quantity   
 Description  
t2.value
the TORSION involving these atomst3: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=15,17,19,25
The TORSION action with label t3 calculates the following quantities:
 Quantity   
 Description  
t3.value
the TORSION involving these atomst4: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=17,19,25,27
The TORSION action with label t4 calculates the following quantities:
 Quantity   
 Description  
t4.value
the TORSION involving these atomst5: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=25,27,29,35
The TORSION action with label t5 calculates the following quantities:
 Quantity   
 Description  
t5.value
the TORSION involving these atomst6: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=27,29,35,37


The TORSION action with label t6 calculates the following quantities:
 Quantity   
 Description  
t6.value
the TORSION involving these atomsat: 
ATLAS
This action is not part of PLUMED and was included by using a LOAD command More details
 ...
REFERENCE=cluster_plumed.dat PACE=500
ARG=t1,t2,t3,t4,t5,t6
SIGMA=0.1  BIASFACTOR=10 HEIGHT=2.0
GRID_MAX=3.5 GRID_BIN=500 TEMP=300 TRUNCATE_GRIDS
REGULARISE=1E-12
STATIC_WALL=0.00
ADAPTIVE_WALL=1.00
...


PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=t1,t2,t3,t4,t5,t6 
FILE
the name of the file on which to output these quantities
=colvar 
STRIDE
 the frequency with which the quantities of interest should be output
=500
The PRINT action with label  calculates something
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=at,at_wtfact 
FILE
the name of the file on which to output these quantities
=at.gbias 
STRIDE
 the frequency with which the quantities of interest should be output
=500
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=at_adaptive_wall 
FILE
the name of the file on which to output these quantities
=wall 
STRIDE
 the frequency with which the quantities of interest should be output
=500