1&FORCE_EVAL 2 METHOD FIST 3 &MM 4 &FORCEFIELD 5 parm_file_name ../sample_pot/ethene_fake.pot 6 parmtype CHM 7 &CHARGE 8 ATOM CE2 9 CHARGE -0.42 10 &END CHARGE 11 &CHARGE 12 ATOM HE2 13 CHARGE 0.21 14 &END CHARGE 15 &END FORCEFIELD 16 &POISSON 17 &EWALD 18 EWALD_TYPE spme 19 ALPHA .44 20 GMAX 24 21 O_SPLINE 6 22 &END EWALD 23 &END POISSON 24 &END MM 25 &SUBSYS 26 &CELL 27 ABC 24.955 24.955 24.955 28 &END CELL 29 &TOPOLOGY 30 COORD_FILE_NAME ../sample_pdb/ethene.pdb 31 COORDINATE pdb 32 &END TOPOLOGY 33 &COLVAR 34 &TORSION 35 ATOMS 3 1 2 4 36 &END 37 &END 38 &COLVAR 39 &TORSION 40 ATOMS 3 1 2 6 41 &END 42 &END 43 &COLVAR 44 &TORSION 45 ATOMS 5 1 2 4 46 &END 47 &END 48 &COLVAR 49 &TORSION 50 ATOMS 5 1 2 6 51 &END TORSION 52 &END 53 &END SUBSYS 54&END FORCE_EVAL 55&GLOBAL 56 PROJECT ethene-ck-restraint 57 RUN_TYPE md 58&END GLOBAL 59&MOTION 60 &MD 61 ENSEMBLE NVE 62 STEPS 2 63 TIMESTEP 0.5 64 TEMPERATURE 298 65 &END MD 66 &CONSTRAINT 67 &COLLECTIVE 68 TARGET [deg] 180.0 69 MOLECULE 1 70 COLVAR 1 71 &RESTRAINT 72 K [kcalmol] 0.0 73 &END 74 &END COLLECTIVE 75 &COLLECTIVE 76 TARGET [deg] 180.0 77 MOLECULE 1 78 COLVAR 2 79 &RESTRAINT 80 K [hartree] 0.0 81 &END 82 &END COLLECTIVE 83 &COLLECTIVE 84 TARGET [deg] 180.0 85 MOLECULE 1 86 COLVAR 3 87 &RESTRAINT 88 K [kcalmol] 0.0 89 &END 90 &END COLLECTIVE 91 &COLLECTIVE 92 TARGET [deg] 180.0 93 MOLECULE 1 94 COLVAR 4 95 &RESTRAINT 96 K [eV] 0.0 97 &END 98 &END COLLECTIVE 99 &END CONSTRAINT 100&END MOTION 101