Project ID: plumID:19.061
Source: ple_meta.dat
Originally used with PLUMED version: 2.5
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

#Restart the simulation
RESTART

#Define the cage and guest centres of mass and the distance between them
cage_com: COM ATOMS=1-168
guest_com: COM ATOMS=169-186

d1: DISTANCE ATOMS=cage_com,guest_com NOPBC

#Define the energetic wall for the system, to prevent the guest moving too far from the cage
uwall: UPPER_WALLS ARG=d1 AT=2.4 KAPPA=150.0 EXP=2 EPS=1 OFFSET=0

#Deposit Gaussians using the distance between the centres of mass as the collective variable, and print the output to the COLVAR file
meta: METAD ARG=d1 SIGMA=0.05 HEIGHT=1.2 PACE=500 BIASFACTOR=10 TEMP=300 GRID_MIN=-1.0 GRID_MAX=5.0 GRID_BIN=2400

PRINT ARG=d1,meta.*,uwall.* FILE=COLVAR STRIDE=2000