1&FORCE_EVAL 2 METHOD Quickstep 3 &DFT 4 &QS 5 LS_SCF 6 METHOD xTB 7 &xTB 8 DO_EWALD T 9 &END xTB 10 &DISTRIBUTION 11 BASIC_OPTIMIZATION .FALSE. 12 BASIC_SPATIAL_OPTIMIZATION .TRUE. 13 &END 14 &END QS 15 &PRINT 16 &MULLIKEN ON 17 FILENAME mulliken 18 &END 19 &END 20 &POISSON 21 &EWALD 22 EWALD_TYPE SPME 23 ALPHA 0.35 24 O_SPLINE 5 25 &END EWALD 26 &END POISSON 27 &LS_SCF 28 EPS_SCF 1E-7 29 EPS_FILTER 1E-7 30 MAX_SCF 30 31 PURIFICATION_METHOD TRS4 32 MIXING_FRACTION 0.10 33 REPORT_ALL_SPARSITIES .FALSE. 34 MAX_ITER_LANCZOS 128 35 EXTRAPOLATION_ORDER 1 36 MATRIX_CLUSTER_TYPE MOLECULAR 37 &CURVY_STEPS 38 &END 39 S_PRECONDITIONER NONE 40 &END 41 &END DFT 42 &SUBSYS 43 &CELL 44 ABC 216.832 216.832 216.832 45 &END CELL 46! 47! coord_mol is directly derived from online available stmv.psf/stmv.pdb 48! it declares each water molecule a molecule, whereas each atom of the virus is an atom as well. 49! 50 &COORD 51@INCLUDE 'coord_mol' 52 &END COORD 53 &TOPOLOGY 54 CONNECTIVITY USER 55 PARA_RES .FALSE. 56 &END TOPOLOGY 57 ! &TOPOLOGY 58 ! CONN_FILE ./stmv.psf 59 ! CONNECTIVITY PSF 60 ! COORD_FILE_NAME ./stmv.pdb 61 ! COORDINATE PDB 62 ! PARA_RES .FALSE. 63 ! &END TOPOLOGY 64 &PRINT 65 &ATOMIC_COORDINATES OFF 66 &END 67 &MOLECULES OFF 68 &END 69 &END 70 &END SUBSYS 71&END FORCE_EVAL 72&GLOBAL 73 PROJECT STMV 74 RUN_TYPE GEO_OPT 75 PRINT_LEVEL MEDIUM 76 EXTENDED_FFT_LENGTHS 77 SAVE_MEM 78# TRACE 79# TRACE_MASTER 80# TRACE_MAX 2000 81 &TIMINGS 82 THRESHOLD 0.0000001 83 TIME_MPI 84 &END 85 CALLGRAPH MASTER 86&END GLOBAL 87&MOTION 88 &GEO_OPT 89 &LBFGS 90 TRUST_RADIUS 0.05 91 &END 92 OPTIMIZER LBFGS 93 ! use more iterations for added realism. 94 MAX_ITER 1 95 &END 96&END 97