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 500.0 9 EMAX_SPLINE 1.0E10 10 EPS_SPLINE 1.0E-3 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-SD-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 IT-NEB 54 NUMBER_OF_REPLICA 5 55 K_SPRING 0.05 56 &CONVERGENCE_CONTROL 57 #MAX_DR 0.01 58 MAX_FORCE 0.001 59 #RMS_DR 0.02 60 RMS_FORCE 0.0005 61 &END 62 ROTATE_FRAMES F 63 &OPTIMIZE_BAND 64 &DIIS 65 MAX_STEPS 12 66 MAX_SD_STEPS 10 67 &END 68 &END 69 &REPLICA 70 COORD_FILE_NAME ../amber/MOL.0.xyz 71 &END 72 &REPLICA 73 COORD_FILE_NAME ../amber/MOL.1.xyz 74 &END 75 &REPLICA 76 COORD_FILE_NAME ../amber/MOL.2.xyz 77 &END 78 &REPLICA 79 COORD_FILE_NAME ../amber/MOL.3.xyz 80 &END 81 &REPLICA 82 COORD_FILE_NAME ../amber/MOL.4.xyz 83 &END 84 &PROGRAM_RUN_INFO 85 &END 86 &CONVERGENCE_INFO 87 &END 88 &END BAND 89&END MOTION 90