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
 grumosmodel2
 NRATT: 37
 NRAA2: 259
 NRP: 2403
 NBTY: 86
 NBONH: 491
 NBON: 1939
 NTTY: 236
 NTHEH: 912
 NTHE: 2623
 NQTY: 55
 NQHIH: 400
 NQHI: 765
 NPTY: 51
 NPHIH: 91
 NPHI: 1230
 NCAG: 1464
 NRATTQ: 1369
 NRATT2: 703
 NAEX: 6332
 NRATT2: 703
 NRATT2: 703
 NRP: 2403
 NRP: 2403
 NAEX14: 4069


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


 grumosmodel2
 grumosmodel2
         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      2403      2403
         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   :


 grumosmodel2

        NPM       NRP       NSM      NRAM       NTX      NTCX      NTXO

          1      2403         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      2403      2403      2403   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   :


 grumosmodel2                                                                    
 Subrutina runem
 Subrutina Force

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48252

 NJNB= 48252NTN= 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 0.1572E+03 0.1572E+03
   -0.14998E+05 0.3466E+02 0.2498E+03 0.1967E+03 0.1225E+04 0.1460E+03 0.2837E+03 0.5003E+02 0.9708E+03
   -0.8273E+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
  -0.9881E+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
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48255

 NJNB= 48255NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48260

 NJNB= 48260NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48259

 NJNB= 48259NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48257

 NJNB= 48257NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48259

 NJNB= 48259NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48262

 NJNB= 48262NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48262

 NJNB= 48262NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48262

 NJNB= 48262NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48261

 NJNB= 48261NTN= 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 0.3745E+01 0.3745E+01
   -0.15102E+05 0.1956E+02 0.1856E+03 0.1910E+03 0.1218E+04 0.1460E+03 0.2795E+03 0.5014E+02 0.9720E+03
   -0.8280E+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
  -0.9884E+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
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48266

 NJNB= 48266NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48267

 NJNB= 48267NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48268

 NJNB= 48268NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48270

 NJNB= 48270NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48271

 NJNB= 48271NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48273

 NJNB= 48273NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48273

 NJNB= 48273NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48275

 NJNB= 48275NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48274

 NJNB= 48274NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48270

 NJNB= 48270NTN= 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 0.1919E+01 0.1919E+01
   -0.15106E+05 0.1960E+02 0.1856E+03 0.1910E+03 0.1218E+04 0.1461E+03 0.2793E+03 0.5021E+02 0.9727E+03
   -0.8283E+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
  -0.9886E+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
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48272

 NJNB= 48272NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48274

 NJNB= 48274NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48274

 NJNB= 48274NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48277

 NJNB= 48277NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48275

 NJNB= 48275NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48275

 NJNB= 48275NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48276

 NJNB= 48276NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48277

 NJNB= 48277NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48278

 NJNB= 48278NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48277

 NJNB= 48277NTN= 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 0.1838E+01 0.1838E+01
   -0.15111E+05 0.1965E+02 0.1856E+03 0.1910E+03 0.1219E+04 0.1462E+03 0.2792E+03 0.5024E+02 0.9733E+03
   -0.8287E+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
  -0.9887E+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
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48276

 NJNB= 48276NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48277

 NJNB= 48277NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48277

 NJNB= 48277NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48278

 NJNB= 48278NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48280

 NJNB= 48280NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48278

 NJNB= 48278NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48280

 NJNB= 48280NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48277

 NJNB= 48277NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48276

 NJNB= 48276NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48276

 NJNB= 48276NTN= 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 0.3409E-03 0.5763E+01 0.5763E+01
   -0.15115E+05 0.1972E+02 0.1856E+03 0.1910E+03 0.1219E+04 0.1462E+03 0.2791E+03 0.5023E+02 0.9740E+03
   -0.8291E+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
  -0.9889E+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
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48276

 NJNB= 48276NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48277

 NJNB= 48277NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48280

 NJNB= 48280NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48280

 NJNB= 48280NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48278

 NJNB= 48278NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48278

 NJNB= 48278NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48278

 NJNB= 48278NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48278

 NJNB= 48278NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48280

 NJNB= 48280NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48280

 NJNB= 48280NTN= 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 0.2927E-03 0.5891E+01 0.5891E+01
   -0.15120E+05 0.1975E+02 0.1858E+03 0.1910E+03 0.1219E+04 0.1462E+03 0.2790E+03 0.5020E+02 0.9745E+03
   -0.8296E+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
  -0.9890E+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
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48281

 NJNB= 48281NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48279

 NJNB= 48279NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48282

 NJNB= 48282NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48283

 NJNB= 48283NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48282

 NJNB= 48282NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48282

 NJNB= 48282NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48282

 NJNB= 48282NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48282

 NJNB= 48282NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48285

 NJNB= 48285NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48284

 NJNB= 48284NTN= 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 0.4870E+01 0.4870E+01
   -0.15125E+05 0.1979E+02 0.1857E+03 0.1910E+03 0.1220E+04 0.1463E+03 0.2789E+03 0.5017E+02 0.9749E+03
   -0.8300E+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
  -0.9892E+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
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48286

 NJNB= 48286NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48285

 NJNB= 48285NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48287

 NJNB= 48287NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48290

 NJNB= 48290NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48291

 NJNB= 48291NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48290

 NJNB= 48290NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48293

 NJNB= 48293NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48297

 NJNB= 48297NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48297

 NJNB= 48297NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48299

 NJNB= 48299NTN= 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 0.2258E+01 0.2258E+01
   -0.15129E+05 0.1982E+02 0.1857E+03 0.1911E+03 0.1220E+04 0.1463E+03 0.2789E+03 0.5015E+02 0.9753E+03
   -0.8303E+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
  -0.9893E+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
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48303

 NJNB= 48303NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48300

 NJNB= 48300NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48300

 NJNB= 48300NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48300

 NJNB= 48300NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48302

 NJNB= 48302NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48302

 NJNB= 48302NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48304

 NJNB= 48304NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48304

 NJNB= 48304NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48303

 NJNB= 48303NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48302

 NJNB= 48302NTN= 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 0.7962E+01 0.7962E+01
   -0.15133E+05 0.1989E+02 0.1858E+03 0.1911E+03 0.1220E+04 0.1464E+03 0.2788E+03 0.5014E+02 0.9756E+03
   -0.8307E+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
  -0.9894E+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
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48302

 NJNB= 48302NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48301

 NJNB= 48301NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48304

 NJNB= 48304NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48304

 NJNB= 48304NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48305

 NJNB= 48305NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48306

 NJNB= 48306NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48309

 NJNB= 48309NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48312

 NJNB= 48312NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48313

 NJNB= 48313NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48313

 NJNB= 48313NTN= 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 0.3813E-03 0.1769E+01 0.1769E+01
   -0.15138E+05 0.1989E+02 0.1857E+03 0.1911E+03 0.1220E+04 0.1465E+03 0.2787E+03 0.5014E+02 0.9759E+03
   -0.8310E+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
  -0.9896E+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
  0.0000E+00 0.0000E+00 0.6815-269

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48310

 NJNB= 48310NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48311

 NJNB= 48311NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48313

 NJNB= 48313NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48317

 NJNB= 48317NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48314

 NJNB= 48314NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48314

 NJNB= 48314NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48315

 NJNB= 48315NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48319

 NJNB= 48319NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48320

 NJNB= 48320NTN= 2

 NUMBER OF NON-BONDED CHARGE GROUP PAIRS (I<J) =  48322

 NJNB= 48322NTN= 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 0.3273E-03 0.6281E+01 0.6281E+01
   -0.15142E+05 0.1990E+02 0.1859E+03 0.1911E+03 0.1221E+04 0.1466E+03 0.2787E+03 0.5015E+02 0.9762E+03
   -0.8314E+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
  -0.9897E+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
  0.0000E+00 0.0000E+00 0.6815-269