| 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 ARG=* STRIDE=100 FILE=COLVAR | |
| FLUSH STRIDE=100 | |