Project ID: plumID:19.048
Source: A1_LUF.dat
Originally used with PLUMED version: 2.3.1
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

RESTART 
WHOLEMOLECULES STRIDE=1000 ENTITY0=1-4864

lig: COM ATOMS=4879,4881
d1: DISTANCE ATOMS=3878,lig COMPONENTS
bridge: DISTANCE ATOMS=2596,4183

MATHEVAL ...
  LABEL=dxy
  ARG=d1.x,d1.y
  VAR=ax,ay
  FUNC=(sqrt(ax*ax+ay*ay))
  PERIODIC=NO
... MATHEVAL

############################################################
s_cent: CONSTANT VALUE=4            
beta_cent: CONSTANT VALUE=2
wall_width: CONSTANT VALUE=1.6     
wall_buffer: CONSTANT VALUE=0.15

MATHEVAL ...
 LABEL=wall_center
 ARG=d1.z,s_cent,beta_cent,wall_width,wall_buffer
 VAR=s,sc,b,h,f
 FUNC=h*(1./(1.+exp(b*(s-sc))))+f
 PERIODIC=NO
... MATHEVAL


scaling: CONSTANT VALUES=1.0
spring: CONSTANT VALUES=3000.0

MATHEVAL ...
LABEL=wall_bias
ARG=dxy,spring,wall_center,scaling
VAR=z,k,zc,sf
FUNC=step(z-zc)*k*(z-zc)*(z-zc)/(sf*sf)
PERIODIC=NO
... MATHEVAL

############################################################

METAD ...
  LABEL=meta
  ARG=d1.z,dxy,bridge
  SIGMA=0.1,0.1,0.0333 HEIGHT=1.5 PACE=500
  BIASFACTOR=15 TEMP=300
  GRID_MIN=-0.5,-0.5,-0.5 GRID_MAX=5.5,5.5,2.5 GRID_SPACING=0.05,0.05,0.01665
  FILE=HILLS
... METAD

UPPER_WALLS ARG=d1.z,bridge AT=5.0,1.75 KAPPA=1500.0,1500.0 EXP=2,2 EPS=1,1 LABEL=uwall
LOWER_WALLS ARG=d1.z AT=0.5 KAPPA=1500.0 EXP=2 EPS=1 LABEL=lwall

finalbias: BIASVALUE ARG=wall_bias

PRINT ARG=* STRIDE=500 FILE=COLVAR