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=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details. 
LOADLoads a library, possibly defining new actions. More details FILEfile to be loaded=LennardJones.cpp

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

The LOAD action with label  calculates somethingeneWATThe ENERGY action with label eneWAT calculates the following quantities:
 Quantity   
 Type   
 Description  
eneWAT
scalar
the internal energy: ENERGYCalculate the total potential energy of the simulation box. More details
LENNARDJONESThis action is not part of PLUMED and was included by using a LOAD command More details ...
 LABEL=eneLJThe LENNARDJONES action with label eneLJ calculates the following quantities:
 Quantity   
 Type   
 Description  
eneLJ
scalar
the value calculated by this action
 GROUPA=1-1152:3
 SIGMA=0.31536
 EPSILON=0.64852
 RCUT=0.85
 NLIST
 NL_CUTOFF=1.0
 NL_STRIDE=10
... LENNARDJONES
DeltaUThe CUSTOM action with label DeltaU calculates the following quantities:
 Quantity   
 Type   
 Description  
DeltaU
scalar
an arbitrary function: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=eneLJ,eneWAT FUNCthe function you wish to evaluate=x-y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO

ecvThe ECV_LINEAR action with label ecv calculates the following quantities:
 Quantity   
 Type   
 Description  
ecv.DeltaU
scalar
the value of the argument named DeltaU: ECV_LINEARLinear expansion, according to a parameter lambda. This action has hidden defaults. More details ARGthe label of the Hamiltonian difference=DeltaU TEMP temperature=443
ecv: ECV_LINEARLinear expansion, according to a parameter lambda. This action uses the defaults shown here. More details ARGthe label of the Hamiltonian difference=DeltaU TEMP temperature=443  LAMBDA the lambda at which the underlying simulation runs=0
opesThe OPES_EXPANDED action with label opes calculates the following quantities:
 Quantity   
 Type   
 Description  
opes.bias
scalar
the instantaneous value of the bias potential: OPES_EXPANDEDOn-the-fly probability enhanced sampling with expanded ensembles for the target distribution. This action has hidden defaults. More details ARGthe label of the ECVs that define the expansion=ecv.* PACEhow often the bias is updated=100
opes: OPES_EXPANDEDOn-the-fly probability enhanced sampling with expanded ensembles for the target distribution. This action uses the defaults shown here. More details ARGthe label of the ECVs that define the expansion=ecv.* PACEhow often the bias is updated=100  OBSERVATION_STEPS number of unbiased initial PACE steps to collect statistics for initialization=100 FILE a file with the estimate of the relative Delta F for each component of the target and of the global c(t)=DELTAFS PRINT_STRIDE stride for printing to DELTAFS file, in units of PACE=100

PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=eneWAT,eneLJ,DeltaU,opes.* STRIDE the frequency with which the quantities of interest should be output=100 FILEthe name of the file on which to output these quantities=COLVAR

ENDPLUMEDTerminate plumed input. More details