1&FORCE_EVAL 2 METHOD FIST 3 &MM 4 &FORCEFIELD 5 parm_file_name ../amber/mol.pot 6 parmtype CHM 7 &SPLINE 8 EMAX_ACCURACY 1.0 9 EMAX_SPLINE 1.0E10 10 EPS_SPLINE 1.0E-4 11 R0_NB [bohr] 0.0001 12 RCUT_NB 20.0 13 &END 14 &END FORCEFIELD 15 &POISSON 16 &EWALD 17 EWALD_TYPE ewald 18 ALPHA .36 19 GMAX 29 20 &END EWALD 21 &END POISSON 22 &PRINT 23 &FF_INFO 24 SPLINE_INFO 25 &END 26 &END 27 &END MM 28 &SUBSYS 29 &CELL 30 ABC 30.0 30.0 30.0 31 &END CELL 32 &TOPOLOGY 33 CHARGE_BETA 34 COORD_FILE_NAME ../amber/mol.pdb 35 COORDINATE PDB 36 CONNECTIVITY UPSF 37 CONN_FILE_NAME ../amber/mol.psf 38 &END TOPOLOGY 39 &END SUBSYS 40&END FORCE_EVAL 41&GLOBAL 42 PROJECT 2gly_DIIS-NEB 43 PRINT_LEVEL LOW 44 RUN_TYPE BAND 45&END GLOBAL 46&MOTION 47 &PRINT 48 &VELOCITIES OFF 49 &END 50 &END 51 &BAND 52 NPROC_REP 1 53 BAND_TYPE EB 54 #BAND_TYPE IT-NEB 55 #NUMBER_OF_REPLICA 10 56 NUMBER_OF_REPLICA 11 57 K_SPRING 0.05 58 &CONVERGENCE_CONTROL 59 #MAX_DR 0.01 60 MAX_FORCE 0.001 61 #RMS_DR 0.02 62 RMS_FORCE 0.0005 63 &END 64 ROTATE_FRAMES F 65 &OPTIMIZE_BAND 66 OPT_TYPE DIIS 67 &DIIS 68 MAX_STEPS 20 69 N_DIIS 3 70 NO_LS 71 &END 72 &END 73 &REPLICA 74 COORD_FILE_NAME ../amber/MOL.0.xyz 75 &END 76 &REPLICA 77 COORD_FILE_NAME ../amber/MOL.1.xyz 78 &END 79 &REPLICA 80 COORD_FILE_NAME ../amber/MOL.2.xyz 81 &END 82 &REPLICA 83 COORD_FILE_NAME ../amber/MOL.3.xyz 84 &END 85 &REPLICA 86 COORD_FILE_NAME ../amber/MOL.4.xyz 87 &END 88 &PROGRAM_RUN_INFO 89 &END 90 &CONVERGENCE_INFO 91 &END 92 &END BAND 93&END MOTION 94