* - parameter file PARAM19 -
* PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974)
* TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976)
* JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1
*

!* - PEPTIDE GEOMETRY TO GIVE RAMACHANDRAN ET AL BBA 359:298 (1974)
!* - PEPTIDE TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976)
!* - NONBONDED TERMS JORGENSEN JACS 103:3976 W/ RC1-4 = 1.80 EC1-4 = 0.1
!*  The default h-bond exponents are now 6-repul 4-attr
!* ++++++++ ATOMTYPE OS (IN METHYL ESTER) ADDED FOR CHARMM COURSE /LN ++++
!* SOLVENT PARAMETERS: SUPPORTING ST2 AND MODIFIED TIP3P MODEL
!* Switched from Slater-Kirkwood to simple mixing rules - AB
!* Hbond parameters based on comparisons of dimer results with
!*   ab initio calculations. - WER  12/19/84
!* Grouping of atom types for VDW parameters - BRB 1/3/85
!*
! T.Lazaridis: added CR type (same as C for all purposes other than solvation)


BOND
C    C      450.0       1.38!  FROM B. R. GELIN THESIS AMIDE AND DIPEPTIDES
C    CH1E   405.0       1.52!  EXCEPT WHERE NOTED.  CH1E,CH2E,CH3E, AND CT
C    CH2E   405.0       1.52!  ALL TREATED THE SAME. UREY BRADLEY TERMS ADDED
C    CH3E   405.0       1.52
C    CR1E   450.0       1.38
C    CT     405.0       1.53
C    N      471.0       1.33
C    NC2    400.0       1.33!  BOND LENGTH FROM PARMFIX9 FORCE K APROXIMATE
C    NH1    471.0       1.33
C    NH2    471.0       1.33
C    NP     471.0       1.33
C    NR     471.0       1.33
C    O      580.0       1.23
C    OC     580.0       1.23!  FORCE DECREASE AND LENGTH INCREASE FROM C O
C    OH1    450.0       1.38!  FROM PARMFIX9 (NO VALUE IN GELIN THESIS)
C    OS     292.0       1.43!  FROM DEP NORMAL MODE FIT
CR   CR     450.0       1.38!  FROM B. R. GELIN THESIS AMIDE AND DIPEPTIDES
CR   C      450.0       1.38!  FROM B. R. GELIN THESIS AMIDE AND DIPEPTIDES
CR   CH1E   405.0       1.52!  EXCEPT WHERE NOTED.  CH1E,CH2E,CH3E, AND CT
CR   CH2E   405.0       1.52!  ALL TREATED THE SAME. UREY BRADLEY TERMS ADDED
CR   CH3E   405.0       1.52
CR   CR1E   450.0       1.38
CR   CT     405.0       1.53
CR   N      471.0       1.33
CR   NC2    400.0       1.33!  BOND LENGTH FROM PARMFIX9 FORCE K APROXIMATE
CR   NH1    471.0       1.33
CR   NH2    471.0       1.33
CR   NP     471.0       1.33
CR   NR     471.0       1.33
CR   O      580.0       1.23
CR   OC     580.0       1.23!  FORCE DECREASE AND LENGTH INCREASE FROM C O
CR   OH1    450.0       1.38!  FROM PARMFIX9 (NO VALUE IN GELIN THESIS)
CR   OS     292.0       1.43!  FROM DEP NORMAL MODE FIT
CH1E CH1E   225.0       1.53
CH1E CH2E   225.0       1.52
CH1E CH3E   225.0       1.52
CH1E N      422.0       1.45
CH1E NH1    422.0       1.45
CH1E NH2    422.0       1.45
CH1E NH3    422.0       1.45
CH1E OH1    400.0       1.42!  FROM PARMFIX9 (NO VALUE IN GELIN THESIS)
CH2E CH2E   225.0       1.52
CH2E CH3E   225.0       1.54
CH2E CR1E   250.0       1.45!  FROM WARSHEL AND KARPLUS 1972 JACS 96:5612
CH2E N      422.0       1.45
CH2E NH1    422.0       1.45
CH2E NH2    422.0       1.45
CH2E NH3    422.0       1.45
CH2E OH1    400.0       1.42
CH2E S      450.0       1.81!  FROM PARMFIX9
CH2E SH1E   450.0       1.81
CH3E NH1    422.0       1.49
CH3E NR     422.0       1.49 ! FOR NETROPSIN
CH3E S      450.0       1.77!  FROM PARMFIX9
CH3E OS     292.0       1.38!  FROM DEP NORMAL MODE FIT
CM   OM    1115.0       1.128!  FROM CAUGHEY ET AL(1978),CARBON MONOXIDE
CR1E CR1E   450.0       1.38
CR1E NH1    450.0       1.305
CR1E NR     450.0       1.305
CT   CT     200.0       1.53
CT   N      422.0       1.45
CT   NC2    422.0       1.45
CT   NH1    422.0       1.45
CT   NH2    422.0       1.45
CT   NH3    422.0       1.45
CT   OH1    400.0       1.42
CT   S      450.0       1.81
FE   CM     258.0       1.79!   FROM KROEKER ET AL(JCP:72:4846)
FE   NP     500.0       2.09
FE   NR      65.0       1.98!   FROM NAGAI ET AL(1980)
FE   OM     250.0       1.8!    JUST A GUESS.
H    NH1    405.0       0.98!  GELIN AND IR STRETCH 3200 CM 1
H    NH2    405.0       0.98
H    OH1    450.0       0.96!  FROM IR STRETCH 3400 CM 1
H    OH2    450.0       1.00 ! from ST2 geometry
LP   OH2    450.0       0.80 ! ditto
H    H        0.0       1.6329931 ! from ST2 geometry (for SHAKE w/PARAM)
HT   OT     450.0       0.9572 ! from TIPS3P geometry
HT   HT       0.0       1.5139 ! from TIPS3P geometry (for SHAKE w/PARAM)
HA   C      350.0       1.08
HA   CT     300.0       1.08
HC   NC2    405.0       1.00
HC   NH1    405.0       0.98
HC   NH3    405.0       1.04
OC   S      400.0       1.43
OM   OM     600.0       1.23!   STRETCHING CONSTANT JUST A GUESS.
S    S      500.0       2.02
THETAS
C    C    C       70.0     106.5!  FROM B. R. GELIN THESIS WITH HARMONIC
CR   CR   CR      70.0     106.5!  FROM B. R. GELIN THESIS WITH HARMONIC
C    C    CH2E    65.0     126.5!  PART OF F TERMS INCORPORATED. ATOMS
CR   CR   CH2E    65.0     126.5!  PART OF F TERMS INCORPORATED. ATOMS
C    C    CH3E    65.0     126.5!  WITH EXTENDED H COMPENSATED FOR LACK
C    C    CR1E    70.0     122.5!  OF H ANGLES.
CR   CR   CR1E    70.0     122.5!  OF H ANGLES.
C    C    CT      70.0     126.5
C    C    HA      40.0     120.0!  AMIDE PARAMETERS FIT BY LEAST SQUARES
C    C    NH1     65.0     109.0!  TO N-METHYL ACETAMIDE VIBRATIONS.
CR   CR   NH1     65.0     109.0!  TO N-METHYL ACETAMIDE VIBRATIONS.
C    C    NP      65.0     112.5!  MINIMIZATION OF N-METHYL ACETAMIDE.
C    C    NR      65.0     112.5
C    C    OH1     65.0     119.0
C    C    O       65.0     119.0 ! FOR NETROPSIN
CH1E C    N       20.0     117.5
CH1E C    NH1     20.0     117.5
CH1E C    O       85.0     121.5
CH1E C    OC      85.0     117.5
CH1E C    OH1     85.0     120.0
CH2E C    CR1E    70.0     121.5
CH2E CR   CR1E    70.0     121.5
CH2E C    N       20.0     117.5
CH2E C    NH1     20.0     117.5
CH2E CR   NH1     20.0     117.5
CH2E C    NH2     20.0     117.5
CH2E C    NC2     20.0     117.5 ! FOR NETROPSIN
CH2E C    NR      60.0     116.0
CH2E CR   NR      60.0     116.0
CH2E C    O       85.0     121.6
CH2E C    OC      85.0     118.5
CH2E C    OH1     85.0     120.0
CH3E C    N       20.0     117.5
CH3E C    NH1     20.0     117.5
CH3E C    O       85.0     121.5
CR1E C    CR1E    65.0     120.5
CR1E CR   CR1E    65.0     120.5
CR1E C    NH1     65.0     110.5! USED ONLY IN HIS, NOT IT TRP
CR1E CR   NH1     65.0     110.5! USED ONLY IN HIS, NOT IT TRP
CR1E C    NP      65.0     122.5
CR1E C    NR      65.0     122.5
CR1E CR   NR      65.0     122.5
CR1E C    OH1     65.0     119.0
CT   C    N       20.0     117.5
CT   C    NH1     20.0     117.5
CT   C    NH2     20.0     117.5
CT   C    O       85.0     121.5
CT   C    OC      85.0     118.5
CT   C    OH1     85.0     120.0
HA   C    NH1     40.0     120.0
HA   C    NH2     40.0     120.0
HA   C    NR      40.0     120.0
HA   C    O       85.0     121.5
N    C    O       85.0     121.0
NC2  C    NC2     70.0     120.0
NC2  CR   NC2     70.0     120.0
NC2  C    NH1     70.0     120.0
NC2  CR   NH1     70.0     120.0
NH1  C    NR      70.0     120.0
NH1  C    O       65.0     121.0
NH2  C    O       65.0     121.0
O    C    OH1     85.0     120.0
OC   C    OC      85.0     122.5
OS   C    CH1E    70.0     125.3! FROM PARDNA10
OS   C    CH2E    70.0     125.3!   - " -
OS   C    O       70.0     120.0!   - " -
C    CH1E CH1E    70.0     110.0
C    CH1E CH2E    70.0     109.5
C    CH1E CH3E    70.0     106.5
C    CH1E N       45.0     111.6
C    CH1E NH1     45.0     111.6
C    CH1E NH2     45.0     111.6
C    CH1E NH3     45.0     111.6
CH1E CH1E CH2E    45.0     112.5
CH1E CH1E CH3E    45.0     111.0
CH1E CH1E NH1     50.0     110.0
CH1E CH1E NH2     50.0     109.5
CH1E CH1E NH3     50.0     107.5
CH1E CH1E OH1     50.0     104.5
CH2E CH1E CH3E    50.0     111.5
CH2E CH1E N       65.0     104.0
CH2E CH1E NH1     65.0     110.0
CH2E CH1E NH2     65.0     110.0
CH2E CH1E NH3     65.0     110.0
CH3E CH1E CH3E    50.0     111.0
CH3E CH1E NH1     65.0     108.5
CH3E CH1E NH2     65.0     109.5
CH3E CH1E NH3     65.0     109.5
CH3E CH1E OH1     60.0     110.5
C    CH2E CH1E    70.0     112.5
CR   CH2E CH1E    70.0     112.5
C    CH2E CH2E    70.0     113.0
C    CH2E NH1     70.0     111.6
C    CH2E NH2     70.0     111.6
C    CH2E NH3     70.0     111.6
CH1E CH2E CH1E    45.0     117.0
CH1E CH2E CH2E    45.0     112.5
CH1E CH2E CH3E    45.0     113.0
CH1E CH2E OH1     45.0     111.0
CH3E CH2E OH1     45.0     111.0
CH1E CH2E S       50.0     112.5
CH1E CH2E SH1E    50.0     112.5
CH2E CH2E CH2E    45.0     110.0
CH2E CH2E CH3E    45.0     111.0
CH2E CH2E N       65.0     105.0
CH2E CH2E NH1     65.0     111.0
CH2E CH2E NH2     65.0     109.5
CH2E CH2E NH3     65.0     110.5
CH2E CH2E S       50.0     112.5
C    CR1E C       90.0     126.5
C    CR1E CH2E    90.0     122.0
C    CR1E CR1E    90.0     119.0
CR   CR1E CR1E    90.0     119.0
C    CR1E NH1     90.0     109.5
CR   CR1E NH1     90.0     109.5
C    CR1E NR      90.0     106.5
CR   CR1E NR      90.0     106.5
CR1E CR1E CR1E    90.0     120.5
NH1  CR1E NH1     70.0     109.0
NH1  CR1E NR      70.0     109.0
C    CT   CT      70.0     109.5
C    CT   HA      70.0     109.5
C    CT   N       70.0     111.6
C    CT   NH1     70.0     111.6
C    CT   NH2     70.0     111.6
C    CT   NH3     70.0     111.6
CT   CT   CT      45.0     111.00
CT   CT   HA      40.0     109.50
CT   CT   N       65.0     105.00
CT   CT   NC2     65.0     110.00
CT   CT   NH1     65.0     110.00
CT   CT   NH2     65.0     110.00
CT   CT   NH3     65.0     110.00
CT   CT   OH1     50.0     109.50
CT   CT   S       50.0     112.50
HA   CT   HA      40.0     109.5
HA   CT   N       50.0     109.5
HA   CT   NC2     50.0     109.5
HA   CT   NH1     50.0     109.5
HA   CT   NH3     50.0     109.5
HA   CT   OH1     50.0     109.5
HA   CT   S       40.0     109.5
FE   CM   OM       5.0      90.0!       FROM KROEKER ET AL(1980)
C    N    CH1E    80.0     120.0
C    N    CH2E    80.0     120.0
C    N    CT      80.0     120.0
CH1E N    CH2E    60.0     110.0
CH1E N    CH3E    60.0     110.0
CH2E N    CH3E    60.0     109.5
CT   N    CT      60.0     110.0
C    NC2  CT      80.0     120.0
C    NC2  HC      35.0     120.0
CR   NC2  HC      35.0     120.0
CT   NC2  HC      35.0     120.0
HC   NC2  HC      40.0     120.0
C    NH1  C       60.0     102.5  ! UNUSED (AND PROBABLY WRONG)
C    NH1  CH1E    77.5     120.0
C    NH1  CH2E    77.5     120.0
CR   NH1  CH2E    77.5     120.0
C    NH1  CH3E    77.5     120.0
C    NH1  CR1E    60.0     108.0
CR   NH1  CR1E    60.0     108.0
C    NH1  CT      80.0     120.0
C    NH1  H       30.0     120.0
CR   NH1  H       30.0     120.0
CH1E NH1  CH3E    60.0     120.0
CH1E NH1  H       35.0     120.0
CH2E NH1  CH3E    60.0     120.0
CH2E NH1  H       35.0     120.0
CH3E NH1  H       35.0     120.0
CR1E NH1  CR1E    65.0     110.0
CR1E NH1  H       35.0     120.0
CT   NH1  H       35.0     120.0
C    NH2  H       30.0     120.0
CH1E NH2  CH2E    60.0     120.0
CH1E NH2  H       35.0     120.0
CH2E NH2  H       35.0     120.0
CT   NH2  H       35.0     120.0
H    NH2  H       40.0     125.0
C    NP   C       70.0     102.5
C    NP   FE      50.0     128.0!  FORCE CONSTANT FROM PARMFIX9
C    NR   C       70.0     102.5
C    NR   CR1E    70.0     109.5
CR   NR   CR1E    70.0     109.5
CH3E NR   CR1E    70.0     109.5 ! FOR NETROPSIN
CH3E NR   C       70.0     109.5 ! FOR NETROPSIN
CR1E NR   CR1E    65.0     110.0
CR1E NR   FE      30.0     124.8!  FORCE CONSTANT FROM PARMFIX9
CH1E NH3  HC      35.0     109.5
CH1E NH3  CH2E    35.0     109.5
CH2E NH3  HC      35.0     109.5
CT   NH3  HC      35.0     109.5
HC   NH3  HC      40.0     109.5
C    OH1  H       50.0     109.5
CH1E OH1  H       35.0     109.5
CH2E OH1  H       35.0     109.5
CT   OH1  H       35.0     109.5
H    OH2  H       55.0     109.47122 ! TETRAHEDRAL FOR ST2'S
H    OH2  LP      55.0     109.47122 ! TETRAHEDRAL FOR ST2'S
LP   OH2  LP      55.0     109.47122 ! TETRAHEDRAL FOR ST2'S
FE   OM   OM       0.0     180.0!  DUMMY PARAMETER FOR PATCH AND ANALYSIS.
C    OS   CH3E    46.5     120.5!   FROM PARDNA10
HT   OT   HT      55.0     104.52    ! FROM TIPS3P GEOMETRY
CH2E S    CH3E    50.0      99.5! FROM PARMFIX9, CHECK WITH IR
CH2E S    S       50.0     104.2
CT   S    CT      50.0      99.5!  FORCE CONSTANTS FROM PARMFIX9
CT   S    S       50.0     104.2
OC   S    OC      85.0     109.5! FORCE CONSTANT JST A GUESS.
NP   FE   CM      5.0       90.0
NP   FE   NP      50.0      90.0
NP   FE   NR      5.0      115.0
NP   FE   OM      5.0       90.0! JUST A GUESS FROM EXISTING FE CM DATA
!NR   FE   CM      5.0      180.0
!NR   FE   OM      5.0      180.0! JUST A GUESS FROM EXISTING FE CM DATA
PHI
CH1E C    N    CH1E    10.0       2     180.0! PRO ISOM. BARRIER 20 KCAL/MOL.
CH2E C    N    CH1E    10.0       2     180.0
CR1E C    C    CR1E     5.0       2     180.0! => TRP OOP. VIB 170CM 1
CR1E CR   CR   CR1E     5.0       2     180.0! => TRP OOP. VIB 170CM 1
CR1E C    C    C        2.5       2     180.0! SEE BEHLEN ET AL JCP 75:5685 81
CR1E CR   CR   CR       2.5       2     180.0! SEE BEHLEN ET AL JCP 75:5685 81
CR1E C    C    NH1      2.5       2     180.0
CR1E CR   CR   NH1      2.5       2     180.0
X    C    CH1E X        0.0       3       0.0! FROM GELIN THESIS AMIDES
X    C    CH2E X        0.0       3       0.0! USING A SINGLE
X    CR   CH2E X        0.0       3       0.0! USING A SINGLE
X    C    CR1E X       10.0       2     180.0! DIHEDRAL PER BOND RATHER
X    C    CT   X        0.0       3       0.0! THAN MULTIPLE TORSIONS.
X    C    N    X        8.2       2     180.0! ALKANE TORSION REDUCED TO
X    C    NC2  X        8.2       2     180.0! 1.6 FROM 1.8 TO COINCIDE WITH
X    CR   NC2  X        8.2       2     180.0! 1.6 FROM 1.8 TO COINCIDE WITH
X    C    NH1  X        8.2       2     180.0! THE EXPERIMENTAL BARRIER.
X    CR   NH1  X        8.2       2     180.0! THE EXPERIMENTAL BARRIER.
X    C    NH2  X        8.2       2     180.0
X    C    OH1  X        1.8       2     180.0
X    C    OS   X        1.8       2     180.0 ! INFERRED FROM C-OH1
X    CH1E CH1E X        1.6       3       0.0
X    CH1E CH2E X        1.6       3       0.0
X    CH1E N    X        0.3       3       0.0! FROM HAGLER ET AL TABULATION OF
X    CH1E NH1  X        0.3       3       0.0! EXP. DATA AND 6 31G CALC.
X    CH1E NH2  X        1.8       3       0.0! PROTONATED SECONDARY AMINE
X    CH1E NH3  X        0.6       3       0.0! 1/PROTON SO 3 FOR THE BOND
X    CH1E OH1  X        0.5       3       0.0! CHANGED TO ROUGHLY MEOH
X    CH2E CH2E X        1.6       3       0.0
X    CH2E N    X        0.3       3       0.0! SEE CH1E COMMENTS
X    CH2E NH1  X        0.3       3       0.0
X    CH2E NH2  X        0.6       3       0.0
X    CH2E NH3  X        0.6       3       0.0
X    CH2E OH1  X        0.5       3       0.0
X    CH2E S    X        1.2       2       0.0
X    CT   CT   X        1.6       3       0.0
X    CT   N    X        0.3       3       0.0! SEE CH1E COMMENTS
X    CT   NC2  X        0.3       3       0.0
X    CT   NH1  X        0.3       3       0.0
X    CT   NH2  X        0.6       3       0.0
X    CT   NH3  X        0.6       3       0.0
X    CT   OH1  X        0.5       3       0.0
X    CT   S    X        1.2       2       0.0
X    FE   NR   X        0.05      4       0.0
X    FE   CM   X        0.05      4       0.0
X    FE   OM   X        0.00      4       0.0
X    S    S    X        4.0       2       0.0! FROM EXP. NMR BARRIER
IMPHI
C    C    CR1E CH2E    90.0    0     0.0! GIVE 220 CM 1 METHYL OOP FOR TOLUENE.
C    CR1E C    CH2E    90.0    0     0.0! USED HERE FOR TRP CG OUT OF PLANE
CR   CR1E CR   CH2E    90.0    0     0.0! USED HERE FOR TRP CG OUT OF PLANE
C    CR1E CR1E CH2E    90.0    0     0.0!               PHE, AND TYR CG OOP
C    CR1E NH1  CH2E    90.0    0     0.0!               HIS CG RING OOP
C    NH1  CR1E CH2E    90.0    0     0.0!
C    CR1E CR1E OH1    150.0    0     0.0! GIVE 249 CM 1 PHENOL OH OOP.
C    H    H    NH2     45.0    0     0.0! PRIMARY AMIDES (ASN AND GLN) OOP
C    OC   OC   CH1E   100.0    0     0.0! CARBOXYL OUT OF PLANE.
C    OC   OC   CH2E   100.0    0     0.0!
C    X    X    C       25.0    0     0.0! FROM BENZENE NORMAL MODE ANALYSIS
CR   X    X    CR      25.0    0     0.0! FROM BENZENE NORMAL MODE ANALYSIS
CR   X    X    C       25.0    0     0.0! FROM BENZENE NORMAL MODE ANALYSIS
C    X    X    CH2E    90.0    0     0.0! FROM TOLUENE METHYL OOP. 217 CM 1
CR   X    X    CH2E    90.0    0     0.0! FROM TOLUENE METHYL OOP. 217 CM 1
C    X    X    CH3E    90.0    0     0.0
C    X    X    CR1E    25.0    0     0.0
CR   X    X    CR1E    25.0    0     0.0
C    X    X    H       75.0    0     0.0! FROM BENZENE NORMAL MODE ANALYSIS
C    X    X    HA      75.0    0     0.0!
C    X    X    NH1    100.0    0     0.0! AMIDES FIT TO N METHYL ACETAMIDE.
CR   X    X    NH1    100.0    0     0.0! AMIDES FIT TO N METHYL ACETAMIDE.
C    X    X    O      100.0    0     0.0
C    X    X    OC     100.0    0     0.0
C    X    X    OH1    150.0    0     0.0! USED FOR TYR HYDROXYL OOP
CH1E X    X    CH1E    55.0    0   35.26439! CALCULATED TO  BE THE SAME AS THE 3
CH1E X    X    CH2E    55.0    0   35.26439! H CH1E X ANGLES WITH K=40
CH1E X    X    CH3E    55.0    0   35.26439
CR1E X    X    CR1E    25.0    0     0.0! EXTENDED ATOM VERSION OF BENZENE
CR1E X    X    NH1     25.0    0     0.0! SAME AS ABOVE FOR LACK OF VALUES
FE   X    X    NP      20.0    0     0.0! FROM PARMFIX9
H    X    X    O       45.0    0     0.0
N    CH1E CH2E C       45.0    0     0.0! PROLINE NITROGENS
N    X    X    CH2E    45.0    0     0.0
N    X    X    CT      45.0    0     0.0
NC2  X    X    CT      45.0    0     0.0
NC2  X    X    HC      45.0    0     0.0
NH1  X    X    CH1E    45.0    0     0.0
NH1  X    X    CH2E    45.0    0     0.0
NH1  X    X    CH3E    45.0    0     0.0
NH1  X    X    CT      45.0    0     0.0
NH1  X    X    H       45.0    0     0.0! AMIDES PROTON OOP
NH1  X    X    NH1     25.0    0     0.0!
NH1  X    X    NR      25.0    0     0.0
NH2  X    X    H       45.0    0     0.0
NR   X    X    C       25.0    0     0.0
NR   X    X    CR      25.0    0     0.0
NR   X    X    CR1E    25.0    0     0.0
NR   X    X    CT      25.0    0     0.0
NR   X    X    CH3E    25.0    0     0.0 ! FOR NETROPSIN

NONBONDED  NBXMOD 5  GROUP RDIEL SWITCH VGROUP VDISTANCE VSWITCH -
     CUTNB 10.0  CTOFNB 9.0  CTONNB 7.0  EPS 1.0  E14FAC 1.0  WMIN 1.5
!
!                  Emin       Rmin
!                  (kcal/mol) (A)
H        0.0440    -0.0498    0.8000
HC       0.0440    -0.0498    0.6000 ! charged group. Reduced vdw radius
HA       0.1000    -0.0450    1.4680
HT       0.0440    -0.0498    0.8000 !TIP3P water hydrogen, see NBFIX below
!
C        1.65    -0.1200       2.100 1.65 -0.1 1.9 ! carbonyl carbon
CH1E     1.35    -0.0486       2.365 1.35 -0.1 1.9 ! \
CH2E     1.77    -0.1142       2.235 1.77 -0.1 1.9 !  extended carbons
CH3E     2.17    -0.1811       2.165 1.77 -0.1 1.9 ! /
CR1E     1.35    -0.1200       2.100 1.35 -0.1 1.9 !  ring carbons
C%       1.65    -0.0262       2.490 1.65 -0.1 1.9 ! includes CT and CM
CR       1.65    -0.1200       2.100 1.65 -0.1 1.9 ! aromatic carbon,no Hs
!
N*       1.1000    -0.2384    1.6000   ! includes N,NC2,NH1,NH2,NH3,NP,and NR
!
O*       0.8400    -0.1591    1.6000   ! includes O, OH1, OM, and OS
OC       2.1400    -0.6469    1.6000
OT       0.8400    -0.1591    1.6000 !TIP3P water oxygen,   see NBFIX below
OH2      0.0000    -0.0758    1.7398 !ST2   water oxygen
!
LP       0.0000    -0.04598   0.2245 !ST2   lone pair
FE       0.0100    0.000    0.6500
S*       0.3400    -0.0430       1.890 ! includes S and SH1E
!
!CM     0.000000  -0.0262     2.150  ! CO 3-point model.
!OM     0.000000  -0.1591     1.750  ! CO 3-point model.

NBFIX
!                  Emin       Rmin
!                  (kcal/mol) (A)
!
!       We're gonna NBFIX the TIP3P water-water interactions
!       here to make them more like Jorgensen's.  The vdW parameters
!       specified above will be in effect, therefore, for ONLY
!       protein (read, protein OR nucleic acid)-water interactions.
!       OT-OT is exactly Jorgensen's; HT interactions are added
!       here.
!
OT   OT      -0.152073  3.5365  ! TIPS3P VDW INTERACTION
HT   HT      -0.04598   0.4490
HT   OT      -0.08363   1.9927
!
!       All protein-protein NBFIXes removed

!
HBOND AEXP 4 REXP 6 HAEX 0 AAEX 0   NOACCEPTORS  HBNOEXCLUSIONS  ALL  -
   CUTHB 0.5 CTOFHB 5.0 CTONHB 4.0  CUTHA 90.0  CTOFHA 90.0  CTONHA 90.0
!
N*+* N%      -0.0 3.0   ! dummy parameters
N*+* O*      -0.00 2.9  !
OH*  N%      -0.00 2.85
OH*  O*      -0.00 2.75
END
