1 2&FORCE_EVAL 3 METHOD FIST 4 &MM 5 &FORCEFIELD 6 parm_file_name ../amber/mol.pot 7 parmtype CHM 8 &SPLINE 9 EMAX_ACCURACY 500.0 10 EMAX_SPLINE 1.0E10 11 EPS_SPLINE 1.0E-6 12 R0_NB [bohr] 0.0001 13 RCUT_NB 20.0 14 &END 15 &END FORCEFIELD 16 &POISSON 17 &EWALD 18 EWALD_TYPE ewald 19 ALPHA .36 20 GMAX 29 21 &END EWALD 22 &END POISSON 23 &PRINT 24 &FF_INFO 25 SPLINE_INFO 26 &END 27 &END 28 &END MM 29 &SUBSYS 30 &CELL 31 ABC 30.0 30.0 30.0 32 &END CELL 33 &TOPOLOGY 34 CHARGE_BETA 35 COORD_FILE_NAME ../amber/mol.pdb 36 COORDINATE PDB 37 CONNECTIVITY UPSF 38 CONN_FILE_NAME ../amber/mol.psf 39 &END TOPOLOGY 40 &END SUBSYS 41&END FORCE_EVAL 42&GLOBAL 43 PRINT_LEVEL LOW 44 PROJECT GLYGLY 45 RUN_TYPE BAND 46&END GLOBAL 47&MOTION 48 &PRINT 49 &RESTART 50 &EACH 51 BAND 1 52 &END 53 &END 54 &VELOCITIES OFF 55 &END 56 &END 57 &BAND 58 NPROC_REP 1 59 BAND_TYPE IT-NEB 60 NUMBER_OF_REPLICA 5 61 K_SPRING 0.05 62 &CONVERGENCE_CONTROL 63 #MAX_DR 0.01 64 MAX_FORCE 0.001 65 #RMS_DR 0.02 66 RMS_FORCE 0.0005 67 &END 68 ROTATE_FRAMES T 69 &OPTIMIZE_BAND 70 OPT_TYPE MD 71 &MD 72 TIMESTEP 0.5 73 TEMPERATURE 100.0 74 MAX_STEPS 5 75 &VEL_CONTROL 76 ANNEALING 0.95 77 PROJ_VELOCITY_VERLET T 78 &END 79 #&TEMP_CONTROL 80 # TEMPeRATURE 100.0 81 # TEMP_TOL 50. 82 # TEMP_TOL_STEPS 100 83 #&END 84 &END 85 &END 86 &REPLICA 87 COORD_FILE_NAME ../amber/MOL.0.xyz 88 &END 89 &REPLICA 90 COORD_FILE_NAME ../amber/MOL.1.xyz 91 &END 92 &REPLICA 93 COORD_FILE_NAME ../amber/MOL.2.xyz 94 &END 95 &REPLICA 96 COORD_FILE_NAME ../amber/MOL.3.xyz 97 &END 98 &REPLICA 99 COORD_FILE_NAME ../amber/MOL.4.xyz 100 &END 101 &PROGRAM_RUN_INFO 102 &END 103 &CONVERGENCE_INFO 104 &END 105 &END BAND 106&END MOTION 107