PLUMED-NEST-TEST-SITE

Project ID: plumID:19.060
Source: 1_wolfe_quapp_potential/single_replica/inputs/plumed.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

# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details. 
UNITSThis command sets the internal units for the code. More details NATURAL use natural units

The UNITS action with label  calculates somethingLOADLoads a library, possibly defining new actions. More details FILEfile to be loaded=../../../0_code/NeuralNetworkVes.cpp

p: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=1
The POSITION action with label p calculates the following quantities:
 Quantity   
 Description  
p.x
the x-component of the atom position
p.y
the y-component of the atom position
p.z
the z-component of the atom positionene: ENERGYCalculate the total potential energy of the simulation box. More details

# nn bias
The ENERGY action with label ene calculates somethingNN_VESThis action is not part of PLUMED and was included by using a LOAD command More details ...
LABEL=nn
ARG=p.x
NODES=48,24,12 
OPTIM=ADAM
ACTIVATION=RELU
GRID_MIN=-3. 
GRID_MAX=3.
GRID_BIN=50 
TEMP=1.
AVE_STRIDE=500 
PRINT_STRIDE=1000 
TARGET_STRIDE=1
GAMMA=10
LRATE=0.001
TAU_KL=50000
DECAY=5000
ADAPTIVE_DECAY=0.5
... NN_VES

PRINTPrint quantities to a file. More details STRIDE the frequency with which the quantities of interest should be output=500 ARGthe labels of the values that you would like to print to the file=* FILEthe name of the file on which to output these quantities=COLVAR FMTthe format that should be used to output real numbers=%10.8f