&GLOBAL PRINT_LEVEL LOW PROJECT ch3f RUN_TYPE MD # Molecular Dynamics &END GLOBAL &MOTION &MD # MD parameters ENSEMBLE NVT STEPS 200000 TIMESTEP 0.5 TEMPERATURE 1000.0 &THERMOSTAT TYPE NOSE &NOSE TIMECON 100. &END NOSE &END THERMOSTAT &END MD &CONSTRAINT # Restraints to keep Cl from going too far &COLLECTIVE INTERMOLECULAR COLVAR 1 TARGET 1.8 &RESTRAINT K 0.005 &END &END &COLLECTIVE INTERMOLECULAR COLVAR 2 TARGET 1.8 &RESTRAINT K 0.005 &END &END &END &FREE_ENERGY # Section to print out the values of CVs every step &METADYN DO_HILLS .FALSE. &METAVAR SCALE 0.2 COLVAR 1 &END &METAVAR SCALE 0.2 COLVAR 2 &END &PRINT &COLVAR COMMON_ITERATION_LEVELS 3 &EACH MD 1 &END &END COLVAR &END PRINT &END METADYN &END FREE_ENERGY &END MOTION &FORCE_EVAL METHOD Quickstep &DFT ... Same as before ... &END DFT &SUBSYS &CELL ABC 10.0 10.0 10.0 PERIODIC NONE &END CELL &COORD C -4.03963494 0.97427857 -0.29785096 H -3.97152206 2.11080568 -0.35500445 H -3.95108814 0.19729141 0.53163699 H -3.95810737 0.47922964 -1.32151084 Cl -5.77885435 1.07089312 -0.04609427 Cl -1.77974793 0.99422072 -0.29785096 &END COORD &COLVAR # CV definitions &DISTANCE ATOMS 1 5 &END &END COLVAR &COLVAR &DISTANCE ATOMS 1 6 &END &END COLVAR &END SUBSYS &END FORCE_EVAL