&GLOBAL
  PROJECT multi_frag
  RUN_TYPE MD
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 10
    TEMPERATURE 298
    TIMESTEP 0.5
  &END MD
&END MOTION

&FORCE_EVAL
  METHOD FIST
  &MM
    &FORCEFIELD
      PARMTYPE CHM
      PARM_FILE_NAME ../sample_pot/multi_frag_pot/full.pot
    &END FORCEFIELD
    &POISSON
      &EWALD
        ALPHA .44
        EWALD_TYPE spme
        GMAX 36
        O_SPLINE 6
      &END EWALD
    &END POISSON
  &END MM
  &SUBSYS
    &CELL
      ABC 38.2908000 37.8868000 38.0118000
    &END CELL
    &PRINT
      &TOPOLOGY_INFO
        PSF_INFO
      &END TOPOLOGY_INFO
    &END PRINT
    &TOPOLOGY
      CONNECTIVITY MOL_SET
      COORDINATE pdb
      COORD_FILE_NAME ../sample_pdb/multi_frag.pdb
      &MOL_SET
        &MERGE_MOLECULES
          &ANGLES
            5         7         8
            15        17        18
            22        24        25
            6         5         7
            5         7         9
            2         5         7
            16        15        17
            15        17        19
            9        15        17
            23        22        24
            22        24        26
            19        22        24
          &END ANGLES
          &BONDS
            # BONDS between ACE-ALA-GLY-NME
            5         7
            15        17
            22        24
          &END BONDS
          &TORSIONS
            6         5         7         8
            5         7         9        10
            4         2         5         7
            3         2         5         7
            2         5         7         8
            1         2         5         7
            16        15        17        18
            15        17        19        20
            15        17        19        21
            10         9        15        17
            9        15        17        18
            23        22        24        25
            22        24        26        27
            22        24        26        28
            22        24        26        29
            21        19        22        24
            20        19        22        24
            19        22        24        25
            5         9         7         8
            15        19        17        18
            22        26        24        25
            6         5         7         9
            5         7         9        11
            5         7         9        15
            2         5         7         9
            16        15        17        19
            15        17        19        22
            11         9        15        17
            9        15        17        19
            7         9        15        17
            23        22        24        26
            19        22        24        26
            17        19        22        24
            2         7         5         6
            9        17        15        16
            19        24        22        23
          &END TORSIONS
        &END MERGE_MOLECULES
        &MOLECULE
          CONN_FILE_NAME ../sample_psf/multi_frag_psf/ace.psf
          NMOL 1
        &END MOLECULE
        &MOLECULE
          CONN_FILE_NAME ../sample_psf/multi_frag_psf/ala.psf
          NMOL 1
        &END MOLECULE
        &MOLECULE
          CONN_FILE_NAME ../sample_psf/multi_frag_psf/gly.psf
          NMOL 1
        &END MOLECULE
        &MOLECULE
          CONN_FILE_NAME ../sample_psf/multi_frag_psf/nme.psf
          NMOL 1
        &END MOLECULE
        &MOLECULE
          CONN_FILE_NAME ../sample_psf/multi_frag_psf/meoh.psf
          NMOL 554
        &END MOLECULE
      &END MOL_SET
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
