# Fixed charges
# =============

# Mathematical form: q_A = q_0A + sum'_B p_AB
# where q0_A is the reference charge of atom A. It is mostly zero, sometimes a
# non-zero integer. The total charge of a fragment is the sum of all reference
# charges. The parameter p_BA is the charge transfered from B to A. Such charge
# transfers are only carried out over bonds in the FF topology.
# The charge on an atom is modeled as a Gaussian distribution. The spread on the
# Gaussian is called the radius R. When the radius is set to zero, point charges
# will be used instead of smeared charges.

FIXQ:UNIT Q0 e
FIXQ:UNIT P e
FIXQ:UNIT R angstrom
FIXQ:SCALE 1 1.0
FIXQ:SCALE 2 1.0
FIXQ:SCALE 3 1.0
FIXQ:DIELECTRIC 1.0

# Atom parameters
# -------------------------------------------
# KEY        label        Q0             R
# -------------------------------------------
FIXQ:ATOM     H   0.000000000  0.00000
FIXQ:ATOM     C   0.000000000  0.00000
FIXQ:ATOM     N   0.000000000  0.00000
FIXQ:ATOM     O   0.000000000  0.00000
FIXQ:ATOM     F   0.000000000  0.00000
FIXQ:ATOM     Zr  0.000000000  0.00000
FIXQ:ATOM     Cu  0.000000000  0.00000
FIXQ:ATOM     Zn  0.000000000  0.00000
FIXQ:ATOM     Cr  0.000000000  0.00000
FIXQ:ATOM     Ar     0.000000000  0.000000000


# van der Waals
#==============

# The following mathemetical form is supported:
#  - MM3:   EPSILON*(1.84e5*exp(-12*r/SIGMA)-2.25*(SIGMA/r)^6)
#  - LJ:    4.0*EPSILON*((SIGMA/r)^12 - (SIGMA/r)^6)
#
# Remark:
#  In MM3, if ONLYPAULI=1 then only the pauli term will be used.
#  If ONLYPAULI=0, the full MM3 expression is used with 12.


LJ:UNIT SIGMA angstrom
LJ:UNIT EPSILON kjmol
LJ:SCALE 1 0.0
LJ:SCALE 2 0.0
LJ:SCALE 3 1.0

# ---------------------------------------------
# KEY      ffatype  SIGMA  EPSILON  ONLYPAULI
# ---------------------------------------------

LJ:PARS     H             lennard-jones   2.84642   0.06349    
LJ:PARS     C             lennard-jones   3.47299   0.39721    
LJ:PARS     N             lennard-jones   3.26256   0.32328    
LJ:PARS     O             lennard-jones   3.03315   0.39971    
LJ:PARS     F             lennard-jones   3.0932    0.30281    
LJ:PARS     Zr            lennard-jones   2.78317   0.28819    
LJ:PARS     Cu            lennard-jones   3.11369   0.02088    
LJ:PARS     Zn            lennard-jones   2.46155   0.51791    
LJ:PARS     Cr            lennard-jones   2.69319   0.06265    
LJ:PARS     Ar             lennard-jones    3.38    1.02978    
