Project ID: plumID:19.060
Source: 3_ala4/simulation/plumed.dat
Originally used with PLUMED version: 2.5-mod
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

#RESTART
# vim:ft=plumed
phi1: TORSION ATOMS=5,7,9,15
phi2: TORSION ATOMS=15,17,19,25
phi3: TORSION ATOMS=25,27,29,35
psi1: TORSION ATOMS=7,9,15,17
psi2: TORSION ATOMS=17,19,25,27
psi3: TORSION ATOMS=27,29,35,37


# Construct a bias potential using VES
#
# Basis functions


NN_VES ...
#  RESTART_FROM=50000
  TEMP=300.0
  LABEL=bias
  ARG=phi1,phi2,phi3,psi1,psi2,psi3
  NODES=96,48,24
  OPTIM=ADAM
  ACTIVATION=RELU
  GRID_MIN=-pi,-pi,-pi,-pi,-pi,-pi
  GRID_MAX=pi,pi,pi,pi,pi,pi
  GRID_BIN=300,300,300,300,300,300
  AVE_STRIDE=500
  PRINT_STRIDE=100
  TARGET_STRIDE=1
  LRATE=0.001
  GAMMA=10
  TAU_KL=100000
  MODE_DECAY=4
  DECAY_STEP_START=10000
  DECAY=2000
  ADAPTIVE_DECAY=20
  MC_POINTS=20000
  MC_SIGMA=0.5,0.5,0.5,0.5,0.5,0.5
  CALC_MC_ERR=0
  MC_CONVERGENCE_TEST=0
  L2_weight=0.2
  SERIAL
  CALC_RCT
... NN_VES


PRINT ARG=* STRIDE=100 FILE=COLVAR