#GROMOS TOPOLOGY FILE
#
TITLE
 topology generated by gmx2gromos
 from file topol.tpr on Mon Jun 19 13:23:31 2006
 Pure Water
END
TOPPHYSCON
# FPEPSI: 1.0/(4.0*PI*EPS0) (EPS0 is the permittivity of vacuum)
  0.1389354E+03
# HBAR: Planck's constant HBAR = H/(2* PI)
  0.6350780E-01
END
TOPVERSION
1.7
END
ATOMTYPENAME
#NRATT number of van der Waals atom types
    3
# TYPE: atom type names
OW
HW1
DUM
END
RESNAME
#NRAA2 number of residues in a solute molecule
  1
# AANM: residue names
SOL
END
SOLUTEATOM
#   NRP: number of solute atoms
       3
#  ATNM: atom number
#  MRES: residue number
#  PANM: atom name of solute atom
#   IAC: integer (van der Waals) atom type code
#  MASS: mass of solute atom
#    CG: charge of solute atom
#   CGC: charge group code (0 or 1)
#   INE: number of excluded atoms
# INE14: number of 1-4 interactions
#ATNM MRES  PANM IAC       MASS         CG CGC INE
#                                              INE14
     1     1 OW      1   15.99940   -0.82000  0  2     2     3
                                               0
     2     1 HW1     2    1.00800    0.41000  0  1     3
                                               0
     3     1 HW2     2    1.00800    0.41000  1  0
                                               0
END
BONDTYPE
#  NBTY: number of covalent bond types
     1
#  CB: force constant
#  B0: bond length at minimum energy
#            CB             B0
  1.724999949e+07     0.1000000
END
BONDH
#  NBONH: number of bonds involving H atoms in solute
        2
#  IBH, JBH: atom sequence numbers of atoms forming a bond
#  ICBH: bond type code
# IBH  JBH ICBH
        1        2     1
        1        3     1
END
BOND
#  NBON: number of bonds NOT involving H atoms in solute
        0
#  IBH, JBH: atom sequence numbers of atoms forming a bond
#  ICBH: bond type code
# IBH  JBH ICBH
END
BONDANGLETYPE
#  NTTY: number of bond angle types
     1
#  CT: force constant
#  T0: bond length at minimum energy
#            CT             T0
  4.317190802e+02   109.4700012
END
BONDANGLEH
#  NTHEH: number of bond angles involving H atoms in solute
        1
#  ITH, JTH, KTH: atom sequence numbers of atoms
#    forming a bond angle in solute
#  ICTH: angle type code
#     IBH     JBH     KTH  ICTH
        2        1        3     1
END
BONDANGLE
#  NTHE: number of bond angles NOT involving H atoms in solute
        0
#  ITH, JTH, KTH: atom sequence numbers of atoms
#    forming a bond angle in solute
#  ICTH: angle type code
#     IBH     JBH     KTH  ICTH
END
IMPDIHEDRALTYPE
#  NQTY: number of improper dihedrals
     0
#  CQ: force constant of improper dihedral per degrees square
#  Q0: improper dihedral angle at minimum energy in degrees
#            CQ             Q0
END
IMPDIHEDRALH
#  NQHIH: number of improper dihedrals
#    involving H atoms in the solute
        0
#  IQH,JQH,KQH,LQH: atom sequence numbers
#     of atoms forming an improper dihedral
#  ICQH: improper dihedral type code
# IQH  JQH  KQH  LQH ICQH
END
IMPDIHEDRAL
#  NQHI: number of improper dihedrals NOT
#    involving H atoms in solute
        0
#  IQ,JQ,KQ,LQ: atom sequence numbers of atoms
#    forming an improper dihedral
#  ICQ: improper dihedral type code
#  IQ   JQ   KQ   LQ  ICQ
END
DIHEDRALTYPE
#  NPTY: number of dihedral types
     0
#  CP: force constant
#  PD: cosine of the phase shift
#  NP: multiplicity
#         CB           PD   NP
END
DIHEDRALH
#  NPHIH: number of dihedrals involving H atoms in solute
        0
#  IPH, JPH, KPH, LPH: atom sequence numbers of atoms
#    forming a dihedral 
#  ICPH: dihedral type code
#     IBH     JBH     KTH     LTH  ICPH
END
DIHEDRAL
#  NPHI: number of dihedrals NOT involving H atoms in solute
        0
#  IPH, JPH, KPH, LPH: atom sequence numbers of atoms
#    forming a dihedral 
#  ICPH: dihedral type code
#     IBH     JBH     KTH     LTH  ICPH
END
LJPARAMETERS
#  NRATT2: number of LJ interaction types = NRATT*(NRATT+1)/2
     6
#  IAC,JAC: integer (van der Waals) atom type code
#  C12: r**(-12) term in nonbonded interactions
#   C6: r**(-6) term in nonbonded interactions
# CS12: r**(-12) term in 1-4 nonbonded interactions
#  CS6: r**(-6) term in 1-4 nonbonded interactions
# IAC  JAC            C12             C6           CS12            CS6
    1    1  2.63309994e-06  2.61710002e-03  1.31654997e-06  1.30855001e-03
#
    1    2  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
    2    2  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
#
    1    3  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
    2    3  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
    3    3  0.00000000e+00  0.00000000e+00  0.00000000e+00  0.00000000e+00
END
SOLVENTATOM
#  NRAM: number of atoms per solvent molecule
     0
#     I: solvent atom sequence number
#  IACS: integer (van der Waals) atom type code
#  ANMS: atom name of solvent atom
#   CGS: charge of solvent atom
#   I  ANMS  IACS     MASS        CGS
END
# no solvent constraints
#end of topology file
