Project ID: plumID:19.080
Source: ohco2/asymm-fes/plumed.inp
Originally used with PLUMED version: 2.4.1
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

UNITS LENGTH=A TIME=fs ENERGY=kcal/mol

DISTANCE ATOMS=2,3 LABEL=d1
DISTANCE ATOMS=1,2 LABEL=d2
COORDINATION GROUPA=2 GROUPB=3 R_0=1.75 NN=4 LABEL=coord
ANGLE ATOMS=4,3,5 LABEL=ang

COORDINATION GROUPA=3 GROUPB=4 R_0=1.15 NN=12 LABEL=dis1
COORDINATION GROUPA=3 GROUPB=5 R_0=1.15 NN=12 LABEL=dis2
COMBINE ARG=dis1,dis2 COEFFICIENTS=0.5,-0.5 PERIODIC=NO LABEL=nm

UPPER_WALLS ARG=d1 AT=2.5 KAPPA=100.0 LABEL=constrain1
UPPER_WALLS ARG=d2 AT=1.3 KAPPA=500.0 LABEL=constrain2
EXTERNAL ARG=nm FILE=extbias LABEL=external

bf1: BF_CHEBYSHEV MINIMUM=1 MAXIMUM=3.0 ORDER=48

td: TD_WELLTEMPERED BIASFACTOR=30

# Expansion

VES_LINEAR_EXPANSION ...
 ARG=d1
 BASIS_FUNCTIONS=bf1
 TEMP=300
 GRID_BINS=400
 TARGET_DISTRIBUTION=td
 LABEL=b1
... VES_LINEAR_EXPANSION

# Optimization algorithm

OPT_AVERAGED_SGD ...
  BIAS=b1
  STRIDE=4000
  LABEL=o1
  STEPSIZE=0.5
  FES_OUTPUT=10
  BIAS_OUTPUT=1000
  FES_PROJ_OUTPUT=10
  COEFFS_OUTPUT=1
  TARGETDIST_STRIDE=5
... OPT_AVERAGED_SGD


FLUSH STRIDE=200
PRINT ARG=d1,d2,coord,ang,b1.bias STRIDE=200 FILE=colvar