! Sikandar Mashayak
! July 2, 2013

!HW is hydrogen from SPC/E
!OW is oxygen from SPC/E
!C  is carbon from graphene
!Ar is Argon atom

BONDS

!V(bond) = Kb(b - b0)**2
!Kb: kcal/mole/A**2
!b0: A
!atom type Kb          b0

HW   OW    600.000     1.000


ANGLES

!V(angle) = Ktheta(Theta - Theta0)**2
!V(Urey-Bradley) = Kub(S - S0)**2
!Ktheta: kcal/mole/rad**2
!Theta0: degrees
!Kub: kcal/mole/A**2 (Urey-Bradley)
!S0: A
!atom types     Ktheta    Theta0   Kub     S0

HW   OW   HW    124.00    109.50


DIHEDRALS

!V(dihedral) = Kchi(1 + cos(n(chi) - delta))
!Kchi: kcal/mole
!n: multiplicity
!delta: degrees
!atom types             Kchi    n   delta

IMPROPER

!V(improper) = Kpsi(psi - psi0)**2
!Kpsi: kcal/mole/rad**2
!psi0: degrees
!note that the second column of numbers (0) is ignored
!atom types           Kpsi                   psi0


NONBONDED nbxmod  5 atom cdiel shift vatom vdistance vswitch -
cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5

!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6]
!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j)
!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j
!atom  ignored    epsilon      Rmin/2   ignored   eps,1-4       Rmin/2,1-4

HW     0.000000  -0.000000     0.000000
OW     0.000000  -0.155425     1.779102
C      0.000000  -0.055784     1.902573
Ar     0.000000  -0.238451     1.910992

HBOND CUTHB 0.5  ! If you want to do hbond analysis (only), then use
                 ! READ PARAM APPEND CARD
                 ! to append hbond parameters from the file: par_hbond.inp

END