;       Gromacs version 3.3.3 topology file 
;       for Lewis-Wahnstrom ortho-terphenyl model. 
; 
;       By 
;           Ulf R. Pedersen
;           http://urp.dk
;
;       See [J. Chem. Phys. 134, 114501 (2011)] and references within.




[ defaults ]
; nb-function   combinationrule
1               2

[ atomtypes ]
; type  mass    charge  ptype   sig [nm]  eps [kJ/mol]
A       76.768     0       A       0.483       4.98868324249896

; Notes:
;   Mass = 230.3038 / 3 = 76.768
;   eps = 600K * k_B = 600*1.3806504e-23*6.0221415e23/1000 = 4.98868324249896

[ moleculetype ]
;   Name    nrexcl
    OTP     7
;       A1
;      /
;     A2
;      \ 
;       A3

[ atoms ]
;   nr      type    resnr   residue     atom    cgnr    charge      mass  typeB    chargeB      massB
    1       A       1       OTP         A1      1       0.0         76.768
    2       A       1       OTP         A2      2       0.0         76.768
    3       A       1       OTP         A3      3       0.0         76.768

[ bonds ]
;  ai    aj funct            c0                 c1 (not used)
    1     2     1           0.4830              300000
    2     3     1           0.4830              300000
    1     3     1           0.588063540422424   300000
; To get a 75 degree angle, the length of the last constrain is
;   2*sin(75/360*2*pi/2)*0.4830 = 0.588063540422424

[ system ]
; Name
OTP

[ molecules ]
; Compound        #mols
OTP             324