UNITS LENGTH=A ENERGY=eV # N atoms n1: GROUP ATOMS=193 n2: GROUP ATOMS=194 # N2 center of mass com_n2: COM ATOMS=n1,n2 # N2 dist d_n2: DISTANCE ATOMS=n1,n2 # Bottom surface COM com_surf: COM ATOMS=1-16 # Dist from surf d_n2_surf: DISTANCE ATOMS=com_surf,com_n2 COMPONENTS NOPBC # Coordination coord: COORDINATION GROUPA=193,194 GROUPB=1-192 R_0=2.5 # Define upper walls dwall: UPPER_WALLS ARG=d_n2 AT=2.2 KAPPA=0.2 EXP=2 EPS=0.1 # (distance N-N) # BIAS bias: OPES_METAD ... ARG=d_n2,coord PACE=100 BARRIER=1.0 TEMP=300 ... # Print PRINT ARG=* STRIDE=100 FILE=COLVAR FLUSH STRIDE=100