1&FORCE_EVAL 2 METHOD Quickstep 3 &DFT 4 BASIS_SET_FILE_NAME EMSL_BASIS_SETS 5 POTENTIAL_FILE_NAME POTENTIAL 6 &MGRID 7 CUTOFF 200 8 REL_CUTOFF 50 9 &END MGRID 10 &QS 11 METHOD GAPW 12 &END QS 13 &SCF 14 EPS_SCF 1.0E-6 15 SCF_GUESS ATOMIC 16 MAX_SCF 50 17 &END SCF 18 &XC 19 &XC_FUNCTIONAL NONE 20 &END XC_FUNCTIONAL 21 &HF 22 &SCREENING 23 EPS_SCHWARZ 1.0E-7 24 SCREEN_ON_INITIAL_P FALSE 25 &END 26 &INTERACTION_POTENTIAL 27 POTENTIAL_TYPE TRUNCATED 28 CUTOFF_RADIUS 1.0 29 T_C_G_DATA t_c_g.dat 30 &END 31 &MEMORY 32 MAX_MEMORY 10 33 &END 34 &END 35 &END XC 36 &END DFT 37 &SUBSYS 38 &CELL 39 ABC 5.0 5.0 5.0 40 &END CELL 41 &COORD 42 O 0.000000 0.000000 -0.065587 43 H 0.000000 -0.757136 0.520545 44 H 0.000000 0.757136 0.520545 45 &END COORD 46 &KIND H 47 BASIS_SET 3-21Gx 48 POTENTIAL ALL 49 &END KIND 50 &KIND O 51 BASIS_SET 3-21Gx 52 POTENTIAL ALL 53 &END KIND 54 &END SUBSYS 55&END FORCE_EVAL 56&GLOBAL 57 PROJECT H2O-trunc-auto-md 58 PRINT_LEVEL MEDIUM 59 RUN_TYPE MD 60&END GLOBAL 61&MOTION 62 &MD 63 TEMPERATURE 0.1 64 TIMESTEP 0.5 65 STEPS 3 66 &END 67&END 68