
[ moleculetype ]
; molname      nrexcl
SOL     2

[ atoms ]
; id   at type  res nr  residu name at name     cg nr   charge
#ifdef _FF_CHARMM
1       OT      1       SOL              OW             1       -0.834
2       HT      1       SOL             HW1             1        0.417
3       HT      1       SOL             HW2             1        0.417
#endif


#ifdef FLEXIBLE

#ifdef ORIGINAL_TIP3P 
[ bonds ]
; i j   funct   length  force.c.
1   2   1   0.09572 502416.0 0.09572    502416.0 
1   3   1   0.09572 502416.0 0.09572    502416.0 
  
[ angles ]
; i  j  k   funct   angle   force.c.
2    1  3   1   104.52  628.02  104.52  628.02  

#else
;CHARMM TIP3p
[ bonds ]
; i j   funct   length  force.c.
1   2   1   0.09572 376560.0 0.09572    376560.0 
1   3   1   0.09572 376560.0 0.09572    376560.0 
  
[ angles ]
; i  j  k   funct   angle   force.c.
2    1  3   1   104.52  460.24  104.52  460.24  
#endif


#else
[ settles ]
; i   j funct   length
1     1 0.09572 0.15139

[ exclusions ]
1 2 3
2 1 3
3 1 2
#endif
