 Program PRUEM


 PROGRAM PROEM PERFORMS AN EM-RUN FOR A NUMBER OF SOLUTE (PROTEIN) MOLECULES PLUS SOLVENT MOLECULES, USING :
    1. A MOLECULAR TOPOLOGY FILE
    2. DATA CHARACTERIZING THE EM-RUN
    3. ATOMIC COORDINATES
    4. CONSTRAINTS (IF NTC>1)
    5. REFERENCE ATOM COORDINATES (IF NTR>0)
    6. RESTRAINED ATOM SEQUENCE NUMBERS (IF NTR>0)
    7. DISTANCE RESTRAINT ATOM PAIRS (IF NTDR>0)
    8. RESTRAINED DIHEDRALS (IF NTDLR>0)


 TOPOLOGY
 modgrumos                                                                       
 NRATT: 37
 NRAA2: 288
 NRP: 2668
 NBTY: 86
 NBONH: 537
 NBON: 2163
 NTTY: 236
 NTHEH: 998
 NTHE: 2932
 NQTY: 55
 NQHIH: 439
 NQHI: 857
 NPTY: 51
 NPHIH: 98
 NPHI: 1372
 NCAG: 1637
 NRATTQ: 1369
 NRATT2: 703
 NAEX: 7043
 NRATT2: 703
 NRATT2: 703
 NRP: 2668
 NRP: 2668
 NAEX14: 4520


 1.  M O L E C U L A R   T O P O L O G Y   F I L E   :


 modgrumos                                                                       
 modgrumos                                                                       
         1         0         1         0         1
         0   0.00000   0.00000   0.00000  90.00000
         1      1000         0         2   0.00000   0.05000   0.10000
         1         0   0.00100
         1         2         2     99999      2668      2668
         1        10   0.80000  10.00000  10.00000   0.20000   1.30000
         1        10   0.80000  10.00000  10.00000   0.20000   1.30000
       100         1
         0         0   0.00000
         0   0.00000   0.00000   0.00000   0.00000
         0   0.00000


 2.  D A T A   C H A R A C T E R I Z I N G   T H E   E M - R U N   :


 modgrumos                                                                       

        NPM       NRP       NSM      NRAM       NTX      NTCX      NTXO

          1      2668         0         0         1         0         1

        NTB         X-, Y-, Z-BOX-LENGTHS      BETA

          0   0.00000   0.00000   0.00000  90.00000

       NTEM    NSTLIM      NCYC      INIT      DELE       DX0       DXM

          1      1000         0         2   0.00000   0.05000   0.10000

        NTC      NTCC       TOL

          1         0   0.00100

        NTF      NTID       NTN      NSEQ    NRE(1)    NRE(2)    NRE(3)    NRE(4)

          1         2         2     99999      2668      2668      2668   0.00000

       NTNB      NSNB     RCUTP     RSWI2     RCUT2      CELM     RCUTL

          1        10   0.80000  10.00000  10.00000   0.20000   1.30000

       NTPR      NTPP

        100         1

        NTR      NTRX       CHO

          0         0   0.00000

       NTDR      CDIS       DR0      DISH      DISC

          0   0.00000   0.00000   0.00000   0.00000

      NTDLR      CDLR

          0   0.00000


 3.  A T O M I C   C O O R D I N A T E S   :


 modgrumos                                                                       
 Subrutina runem
 Subrutina Force

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56365

 NJNB= 56365NTN= 2


  STEP NIP1 NIS1 NIP2 NIS2 NIP3 NIS3 NITI  STEP-SIZE RMS-F-FREE RMS-F-CONS
      E-POT-TOT   E-BOND-H     E-BOND  E-ANGLE-H    E-ANGLE E-IM-DIH-H   E-IM-DIH    E-DIH-H E-DIHEDRAL
    E-EL-G1-G1 E-EL-G1-G2 E-EL-G2-G2 E-EL-G1-G3 E-EL-G2-G3 E-EL-G3-G3 E-EL-G1-G4 E-EL-G2-G4 E-EL-G3-G4 E-EL-G4-G4
   E-LJ-G1-G1 E-LJ-G1-G2 E-LJ-G2-G2 E-LJ-G1-G3 E-LJ-G2-G3 E-LJ-G3-G3 E-LJ-G1-G4 E-LJ-G2-G4 E-LJ-G3-G4 E-LJ-G4-G4
    E-DIS-R.   E-POS-R.   E-DIH-R.


     0    1    0    0    0    0    0    0 0.5000E-01 0.1574E+03 0.1574E+03
   -0.17064E+05 0.3902E+02 0.2654E+03 0.2030E+03 0.1366E+04 0.1683E+03 0.3200E+03 0.3716E+02 0.1178E+04
   -0.9084E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  -0.1156E+05 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56375

 NJNB= 56375NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56376

 NJNB= 56376NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56375

 NJNB= 56375NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56379

 NJNB= 56379NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56381

 NJNB= 56381NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56377

 NJNB= 56377NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56376

 NJNB= 56376NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56379

 NJNB= 56379NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56380

 NJNB= 56380NTN= 2


  STEP NIP1 NIS1 NIP2 NIS2 NIP3 NIS3 NITI  STEP-SIZE RMS-F-FREE RMS-F-CONS
      E-POT-TOT   E-BOND-H     E-BOND  E-ANGLE-H    E-ANGLE E-IM-DIH-H   E-IM-DIH    E-DIH-H E-DIHEDRAL
    E-EL-G1-G1 E-EL-G1-G2 E-EL-G2-G2 E-EL-G1-G3 E-EL-G2-G3 E-EL-G3-G3 E-EL-G1-G4 E-EL-G2-G4 E-EL-G3-G4 E-EL-G4-G4
   E-LJ-G1-G1 E-LJ-G1-G2 E-LJ-G2-G2 E-LJ-G1-G3 E-LJ-G2-G3 E-LJ-G3-G3 E-LJ-G1-G4 E-LJ-G2-G4 E-LJ-G3-G4 E-LJ-G4-G4
    E-DIS-R.   E-POS-R.   E-DIH-R.


   100    1    0    0    0    0    0    0 0.5390E-03 0.2489E+01 0.2489E+01
   -0.17177E+05 0.2152E+02 0.1963E+03 0.1958E+03 0.1357E+04 0.1684E+03 0.3160E+03 0.3715E+02 0.1177E+04
   -0.9089E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  -0.1156E+05 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56382

 NJNB= 56382NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56381

 NJNB= 56381NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56383

 NJNB= 56383NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56385

 NJNB= 56385NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56385

 NJNB= 56385NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56388

 NJNB= 56388NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56386

 NJNB= 56386NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56386

 NJNB= 56386NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56386

 NJNB= 56386NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56386

 NJNB= 56386NTN= 2


  STEP NIP1 NIS1 NIP2 NIS2 NIP3 NIS3 NITI  STEP-SIZE RMS-F-FREE RMS-F-CONS
      E-POT-TOT   E-BOND-H     E-BOND  E-ANGLE-H    E-ANGLE E-IM-DIH-H   E-IM-DIH    E-DIH-H E-DIHEDRAL
    E-EL-G1-G1 E-EL-G1-G2 E-EL-G2-G2 E-EL-G1-G3 E-EL-G2-G3 E-EL-G3-G3 E-EL-G1-G4 E-EL-G2-G4 E-EL-G3-G4 E-EL-G4-G4
   E-LJ-G1-G1 E-LJ-G1-G2 E-LJ-G2-G2 E-LJ-G1-G3 E-LJ-G2-G3 E-LJ-G3-G3 E-LJ-G1-G4 E-LJ-G2-G4 E-LJ-G3-G4 E-LJ-G4-G4
    E-DIS-R.   E-POS-R.   E-DIH-R.


   200    1    0    0    0    0    0    0 0.4627E-03 0.7551E+01 0.7551E+01
   -0.17182E+05 0.2151E+02 0.1965E+03 0.1958E+03 0.1357E+04 0.1683E+03 0.3161E+03 0.3733E+02 0.1176E+04
   -0.9092E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  -0.1156E+05 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56386

 NJNB= 56386NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56388

 NJNB= 56388NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56391

 NJNB= 56391NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56393

 NJNB= 56393NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56395

 NJNB= 56395NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56400

 NJNB= 56400NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56404

 NJNB= 56404NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56406

 NJNB= 56406NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56411

 NJNB= 56411NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56415

 NJNB= 56415NTN= 2


  STEP NIP1 NIS1 NIP2 NIS2 NIP3 NIS3 NITI  STEP-SIZE RMS-F-FREE RMS-F-CONS
      E-POT-TOT   E-BOND-H     E-BOND  E-ANGLE-H    E-ANGLE E-IM-DIH-H   E-IM-DIH    E-DIH-H E-DIHEDRAL
    E-EL-G1-G1 E-EL-G1-G2 E-EL-G2-G2 E-EL-G1-G3 E-EL-G2-G3 E-EL-G3-G3 E-EL-G1-G4 E-EL-G2-G4 E-EL-G3-G4 E-EL-G4-G4
   E-LJ-G1-G1 E-LJ-G1-G2 E-LJ-G2-G2 E-LJ-G1-G3 E-LJ-G2-G3 E-LJ-G3-G3 E-LJ-G1-G4 E-LJ-G2-G4 E-LJ-G3-G4 E-LJ-G4-G4
    E-DIS-R.   E-POS-R.   E-DIH-R.


   300    1    0    0    0    0    0    0 0.3972E-03 0.6325E+01 0.6325E+01
   -0.17188E+05 0.2149E+02 0.1965E+03 0.1959E+03 0.1357E+04 0.1682E+03 0.3163E+03 0.3752E+02 0.1175E+04
   -0.9095E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  -0.1156E+05 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56415

 NJNB= 56415NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56416

 NJNB= 56416NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56421

 NJNB= 56421NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56419

 NJNB= 56419NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56422

 NJNB= 56422NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56424

 NJNB= 56424NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56424

 NJNB= 56424NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56428

 NJNB= 56428NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56431

 NJNB= 56431NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56433

 NJNB= 56433NTN= 2


  STEP NIP1 NIS1 NIP2 NIS2 NIP3 NIS3 NITI  STEP-SIZE RMS-F-FREE RMS-F-CONS
      E-POT-TOT   E-BOND-H     E-BOND  E-ANGLE-H    E-ANGLE E-IM-DIH-H   E-IM-DIH    E-DIH-H E-DIHEDRAL
    E-EL-G1-G1 E-EL-G1-G2 E-EL-G2-G2 E-EL-G1-G3 E-EL-G2-G3 E-EL-G3-G3 E-EL-G1-G4 E-EL-G2-G4 E-EL-G3-G4 E-EL-G4-G4
   E-LJ-G1-G1 E-LJ-G1-G2 E-LJ-G2-G2 E-LJ-G1-G3 E-LJ-G2-G3 E-LJ-G3-G3 E-LJ-G1-G4 E-LJ-G2-G4 E-LJ-G3-G4 E-LJ-G4-G4
    E-DIS-R.   E-POS-R.   E-DIH-R.


   400    1    0    0    0    0    0    0 0.8182E-03 0.5090E+01 0.5090E+01
   -0.17193E+05 0.2150E+02 0.1965E+03 0.1959E+03 0.1357E+04 0.1680E+03 0.3164E+03 0.3771E+02 0.1174E+04
   -0.9098E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  -0.1156E+05 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56430

 NJNB= 56430NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56430

 NJNB= 56430NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56432

 NJNB= 56432NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56434

 NJNB= 56434NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56434

 NJNB= 56434NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56439

 NJNB= 56439NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56442

 NJNB= 56442NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56442

 NJNB= 56442NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56438

 NJNB= 56438NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56441

 NJNB= 56441NTN= 2


  STEP NIP1 NIS1 NIP2 NIS2 NIP3 NIS3 NITI  STEP-SIZE RMS-F-FREE RMS-F-CONS
      E-POT-TOT   E-BOND-H     E-BOND  E-ANGLE-H    E-ANGLE E-IM-DIH-H   E-IM-DIH    E-DIH-H E-DIHEDRAL
    E-EL-G1-G1 E-EL-G1-G2 E-EL-G2-G2 E-EL-G1-G3 E-EL-G2-G3 E-EL-G3-G3 E-EL-G1-G4 E-EL-G2-G4 E-EL-G3-G4 E-EL-G4-G4
   E-LJ-G1-G1 E-LJ-G1-G2 E-LJ-G2-G2 E-LJ-G1-G3 E-LJ-G2-G3 E-LJ-G3-G3 E-LJ-G1-G4 E-LJ-G2-G4 E-LJ-G3-G4 E-LJ-G4-G4
    E-DIS-R.   E-POS-R.   E-DIH-R.


   500    1    0    0    0    0    0    0 0.7024E-03 0.4483E+01 0.4483E+01
   -0.17198E+05 0.2150E+02 0.1965E+03 0.1959E+03 0.1358E+04 0.1679E+03 0.3166E+03 0.3787E+02 0.1174E+04
   -0.9101E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  -0.1157E+05 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56444

 NJNB= 56444NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56446

 NJNB= 56446NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56450

 NJNB= 56450NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56453

 NJNB= 56453NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56455

 NJNB= 56455NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56454

 NJNB= 56454NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56456

 NJNB= 56456NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56458

 NJNB= 56458NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56456

 NJNB= 56456NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56458

 NJNB= 56458NTN= 2


  STEP NIP1 NIS1 NIP2 NIS2 NIP3 NIS3 NITI  STEP-SIZE RMS-F-FREE RMS-F-CONS
      E-POT-TOT   E-BOND-H     E-BOND  E-ANGLE-H    E-ANGLE E-IM-DIH-H   E-IM-DIH    E-DIH-H E-DIHEDRAL
    E-EL-G1-G1 E-EL-G1-G2 E-EL-G2-G2 E-EL-G1-G3 E-EL-G2-G3 E-EL-G3-G3 E-EL-G1-G4 E-EL-G2-G4 E-EL-G3-G4 E-EL-G4-G4
   E-LJ-G1-G1 E-LJ-G1-G2 E-LJ-G2-G2 E-LJ-G1-G3 E-LJ-G2-G3 E-LJ-G3-G3 E-LJ-G1-G4 E-LJ-G2-G4 E-LJ-G3-G4 E-LJ-G4-G4
    E-DIS-R.   E-POS-R.   E-DIH-R.


   600    1    0    0    0    0    0    0 0.6029E-03 0.3528E+01 0.3528E+01
   -0.17205E+05 0.2150E+02 0.1965E+03 0.1960E+03 0.1358E+04 0.1677E+03 0.3167E+03 0.3800E+02 0.1173E+04
   -0.9104E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  -0.1157E+05 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56457

 NJNB= 56457NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56456

 NJNB= 56456NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56461

 NJNB= 56461NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56462

 NJNB= 56462NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56465

 NJNB= 56465NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56466

 NJNB= 56466NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56466

 NJNB= 56466NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56466

 NJNB= 56466NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56467

 NJNB= 56467NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56467

 NJNB= 56467NTN= 2


  STEP NIP1 NIS1 NIP2 NIS2 NIP3 NIS3 NITI  STEP-SIZE RMS-F-FREE RMS-F-CONS
      E-POT-TOT   E-BOND-H     E-BOND  E-ANGLE-H    E-ANGLE E-IM-DIH-H   E-IM-DIH    E-DIH-H E-DIHEDRAL
    E-EL-G1-G1 E-EL-G1-G2 E-EL-G2-G2 E-EL-G1-G3 E-EL-G2-G3 E-EL-G3-G3 E-EL-G1-G4 E-EL-G2-G4 E-EL-G3-G4 E-EL-G4-G4
   E-LJ-G1-G1 E-LJ-G1-G2 E-LJ-G2-G2 E-LJ-G1-G3 E-LJ-G2-G3 E-LJ-G3-G3 E-LJ-G1-G4 E-LJ-G2-G4 E-LJ-G3-G4 E-LJ-G4-G4
    E-DIS-R.   E-POS-R.   E-DIH-R.


   700    1    0    0    0    0    0    0 0.5175E-03 0.8226E+01 0.8226E+01
   -0.17210E+05 0.2150E+02 0.1965E+03 0.1961E+03 0.1358E+04 0.1675E+03 0.3168E+03 0.3813E+02 0.1172E+04
   -0.9107E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  -0.1157E+05 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56469

 NJNB= 56469NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56472

 NJNB= 56472NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56474

 NJNB= 56474NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56476

 NJNB= 56476NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56482

 NJNB= 56482NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56483

 NJNB= 56483NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56481

 NJNB= 56481NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56481

 NJNB= 56481NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56480

 NJNB= 56480NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56482

 NJNB= 56482NTN= 2


  STEP NIP1 NIS1 NIP2 NIS2 NIP3 NIS3 NITI  STEP-SIZE RMS-F-FREE RMS-F-CONS
      E-POT-TOT   E-BOND-H     E-BOND  E-ANGLE-H    E-ANGLE E-IM-DIH-H   E-IM-DIH    E-DIH-H E-DIHEDRAL
    E-EL-G1-G1 E-EL-G1-G2 E-EL-G2-G2 E-EL-G1-G3 E-EL-G2-G3 E-EL-G3-G3 E-EL-G1-G4 E-EL-G2-G4 E-EL-G3-G4 E-EL-G4-G4
   E-LJ-G1-G1 E-LJ-G1-G2 E-LJ-G2-G2 E-LJ-G1-G3 E-LJ-G2-G3 E-LJ-G3-G3 E-LJ-G1-G4 E-LJ-G2-G4 E-LJ-G3-G4 E-LJ-G4-G4
    E-DIS-R.   E-POS-R.   E-DIH-R.


   800    1    0    0    0    0    0    0 0.4443E-03 0.1819E+01 0.1819E+01
   -0.17216E+05 0.2149E+02 0.1965E+03 0.1961E+03 0.1358E+04 0.1673E+03 0.3169E+03 0.3824E+02 0.1171E+04
   -0.9111E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  -0.1157E+05 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56481

 NJNB= 56481NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56483

 NJNB= 56483NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56485

 NJNB= 56485NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56483

 NJNB= 56483NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56485

 NJNB= 56485NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56485

 NJNB= 56485NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56487

 NJNB= 56487NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56490

 NJNB= 56490NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56491

 NJNB= 56491NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56495

 NJNB= 56495NTN= 2


  STEP NIP1 NIS1 NIP2 NIS2 NIP3 NIS3 NITI  STEP-SIZE RMS-F-FREE RMS-F-CONS
      E-POT-TOT   E-BOND-H     E-BOND  E-ANGLE-H    E-ANGLE E-IM-DIH-H   E-IM-DIH    E-DIH-H E-DIHEDRAL
    E-EL-G1-G1 E-EL-G1-G2 E-EL-G2-G2 E-EL-G1-G3 E-EL-G2-G3 E-EL-G3-G3 E-EL-G1-G4 E-EL-G2-G4 E-EL-G3-G4 E-EL-G4-G4
   E-LJ-G1-G1 E-LJ-G1-G2 E-LJ-G2-G2 E-LJ-G1-G3 E-LJ-G2-G3 E-LJ-G3-G3 E-LJ-G1-G4 E-LJ-G2-G4 E-LJ-G3-G4 E-LJ-G4-G4
    E-DIS-R.   E-POS-R.   E-DIH-R.


   900    1    0    0    0    0    0    0 0.9152E-03 0.5376E+01 0.5376E+01
   -0.17221E+05 0.2149E+02 0.1964E+03 0.1962E+03 0.1358E+04 0.1671E+03 0.3169E+03 0.3833E+02 0.1170E+04
   -0.9113E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  -0.1157E+05 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56494

 NJNB= 56494NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56495

 NJNB= 56495NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56497

 NJNB= 56497NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56498

 NJNB= 56498NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56501

 NJNB= 56501NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56503

 NJNB= 56503NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56507

 NJNB= 56507NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56508

 NJNB= 56508NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56507

 NJNB= 56507NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  56510

 NJNB= 56510NTN= 2


  STEP NIP1 NIS1 NIP2 NIS2 NIP3 NIS3 NITI  STEP-SIZE RMS-F-FREE RMS-F-CONS
      E-POT-TOT   E-BOND-H     E-BOND  E-ANGLE-H    E-ANGLE E-IM-DIH-H   E-IM-DIH    E-DIH-H E-DIHEDRAL
    E-EL-G1-G1 E-EL-G1-G2 E-EL-G2-G2 E-EL-G1-G3 E-EL-G2-G3 E-EL-G3-G3 E-EL-G1-G4 E-EL-G2-G4 E-EL-G3-G4 E-EL-G4-G4
   E-LJ-G1-G1 E-LJ-G1-G2 E-LJ-G2-G2 E-LJ-G1-G3 E-LJ-G2-G3 E-LJ-G3-G3 E-LJ-G1-G4 E-LJ-G2-G4 E-LJ-G3-G4 E-LJ-G4-G4
    E-DIS-R.   E-POS-R.   E-DIH-R.


  1000    1    0    0    0    0    0    0 0.7856E-03 0.4727E+01 0.4727E+01
   -0.17227E+05 0.2148E+02 0.1966E+03 0.1961E+03 0.1358E+04 0.1669E+03 0.3169E+03 0.3841E+02 0.1170E+04
   -0.9117E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  -0.1157E+05 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
  0.0000E+00 0.0000E+00 0.6815-269
