PLUMED-NEST

Project ID: plumID:20.022
Source: water/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. 
LOAD
Loads a library, possibly defining new actions. More details
 
FILE
file to be loaded
=LennardJones.cpp

#+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++#
#                                                                       #
#  This input generates a simulation that samples all the intermediate  #
#  states needed for performing thermodynamic integration               #
#                                                                       #
#+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++#

eneWAT: 
ENERGY
Calculate the total potential energy of the simulation box. More details
The ENERGY action with label eneWAT calculates a scalar quantity
LENNARDJONES
This action is not part of PLUMED and was included by using a LOAD command More details
 ...
 LABEL=eneLJ
 GROUPA=1-1152:3
 SIGMA=0.31536
 EPSILON=0.64852
 RCUT=0.85
 NLIST
 NL_CUTOFF=1.0
 NL_STRIDE=10
... LENNARDJONES
DeltaU: 
CUSTOM
Calculate a combination of variables using a custom expression. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=eneLJ,eneWAT 
FUNC
the function you wish to evaluate
=x-y 
PERIODIC
if the output of your function is periodic then you should specify the periodicity of the function
=NO

The CUSTOM action with label DeltaU calculates a scalar quantityecv: 
ECV_LINEAR
Linear expansion, according to a parameter lambda. More details
 
ARG
the label of the Hamiltonian difference
=DeltaU 
TEMP
 temperature
=443
The ECV_LINEAR action with label ecv calculates a scalar quantityopes: 
OPES_EXPANDED
On-the-fly probability enhanced sampling with expanded ensembles for the target distribution. More details
 
ARG
the label of the ECVs that define the expansion
=ecv 
PACE
how often the bias is updated
=100

The OPES_EXPANDED action with label opes calculates the following quantities:
 Quantity   
 Description  
opes.bias
the instantaneous value of the bias potential
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=eneWAT,eneLJ,DeltaU,opes 
STRIDE
 the frequency with which the quantities of interest should be output
=100 
FILE
the name of the file on which to output these quantities
=COLVAR

ENDPLUMED
Terminate plumed input. More details