* CHARMM36 All-Hydrogen Ether Lipid Force Field
* Alison Leonard (A. L.), 7/18 with Richard Pastor and Jeffery Klauda, JPCB 122(26) pp. 6744 - 6754.

!Parent files that have to be read prior to streaming this file
!top_all36_lipid.rtf
!par_all36_lipid.prm
!top_all36_cgenff.rtf
!par_all36_cgenff.prm

read para card flex append
* Parameters
*

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

CTL2  OG301   340.0       1.43    ! phosphate
CTL1  OG301   340.0       1.43    ! phosphate

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
!

OG301 CTL1 CTL2   75.700    110.10   ! acetic acid
OG301 CTL2 CTL1   75.700    110.10   ! acetic acid
OG301 CTL2 CTL2   75.700    110.10   ! acetic acid

HAL1 CTL1 OG301    60.0      109.5    ! phosphate
HAL2 CTL2 OG301    60.0      109.5    ! phosphate

CTL1 OG301 CTL2   65.00     108.00   !
CTL2 OG301 CTL2   95.00     109.70   !

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

! New ether dihedrals OCCO and COCC from A. L. 07/18 JPCB, QM with diethoxyethane. 
! Paper has a typo for OCCO n=1 k=0.4; should be k=0.04.
OG301  CTL1   CTL2   OG301      0.04    1    180.0 ! A.L. 07/18  diethoxyethane
OG301  CTL1   CTL2   OG301      1.20    2      0.0 ! A.L. 07/18  diethoxyethane
CTL2   OG301  CTL2   CTL2       0.31    2      0.0 ! A.L. 07/18  diethoxyethane
CTL2   OG301  CTL2   CTL2       0.42    3      0.0 ! A.L. 07/18  diethoxyethane
CTL2   OG301  CTL2   CTL2       0.16    4      0.0 ! A.L. 07/18  diethoxyethane
CTL2   OG301  CTL2   CTL2       0.26    5      0.0 ! A.L. 07/18  diethoxyethane
CTL2   CTL2   OG301  CTL1       0.31    2      0.0 ! A.L. 07/18  diethoxyethane 
CTL2   CTL2   OG301  CTL1       0.42    3      0.0 ! A.L. 07/18  diethoxyethane
CTL2   CTL2   OG301  CTL1       0.16    4      0.0 ! A.L. 07/18  diethoxyethane
CTL2   CTL2   OG301  CTL1       0.26    5      0.0 ! A.L. 07/18  diethoxyethane
CTL2   CTL1   OG301  CTL2       0.31    2      0.0 ! A.L. 07/18  diethoxyethane
CTL2   CTL1   OG301  CTL2       0.42    3      0.0 ! A.L. 07/18  diethoxyethane
CTL2   CTL1   OG301  CTL2       0.16    4      0.0 ! A.L. 07/18  diethoxyethane
CTL2   CTL1   OG301  CTL2       0.26    5      0.0 ! A.L. 07/18  diethoxyethane
CTL1   CTL2   OG301  CTL2       0.31    2      0.0 ! A.L. 07/18  diethoxyethane
CTL1   CTL2   OG301  CTL2       0.42    3      0.0 ! A.L. 07/18  diethoxyethane   
CTL1   CTL2   OG301  CTL2       0.16    4      0.0 ! A.L. 07/18  diethoxyethane
CTL1   CTL2   OG301  CTL2       0.26    5      0.0 ! A.L. 07/18  diethoxyethane

! Parameters below have OG301 in place of OSL, but are otherwise the same as in the master lipid parameter file.
OG301  PL     OG301  CTL1       1.20    1    180.0 ! phosphate, new NA, 4/98, adm jr., PIP
OG301  PL     OG301  CTL1       0.10    2    180.0 ! phosphate, new NA, 4/98, adm jr., PIP
OG301  PL     OG301  CTL1       0.10    3    180.0 ! phosphate, new NA, 4/98, adm jr., PIP
O2L    PL     OG301  CTL2       0.10    3      0.0 ! phosphate, new NA, 4/98, adm jr.
O2L    PL     OG301  CTL1       0.10    3      0.0 ! phosphate, new NA, 4/98, adm jr., PIP
OSLP   CTL2   CTL1   OG301      0.000   4      0.0 ! Fit to QM, theta2, 07/08 jbk
OSLP   CTL2   CTL1   OG301      0.607   3    180.0 ! Fit to QM, theta2, 07/08 jbk
OSLP   CTL2   CTL1   OG301      0.254   2     60.0 ! Fit to QM, theta2, 07/08 jbk
OSLP   CTL2   CTL1   OG301      2.016   1    180.0 ! Fit to QM, theta2, 07/08 jbk
CTL2   CTL1   CTL2   OG301      0.000   3      0.0 ! glycerol, theta3
CTL2   CTL2   CTL2   OG301      0.000   3      0.0 ! glycerol, theta3
!alkane CCCC dihedrals based on pentane, heptane and hexane vdz/vqz/ccsd(t) QM data  
HAL2   CTL2   OG301 CTL2        0.2840  3      0.0 ! diethylether, alex
HAL2   CTL2   OG301 CTL1        0.2840  3      0.0 ! 
HAL1   CTL1   OG301 CTL2        0.2840  3      0.0 ! 

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

return
