[gmx-users] Problems with g_hbond

[Rolf Erwin Isele-Holder]

Dear users,

I'm running a simulation which uses ethanol as solvent. When using g_hbond the programm is able to recognize the solute's donors and acceptors, however it does not recognize any acceptors or donors of ethanol. Here is a part of my topology:

[ atoms ]
;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB    chargeB      massB
     1         HO      1   ETHH     EH      1      0.398      1.008   ; qtot 0.398
     2         OA      1   ETHH     EO      1     -0.548    15.9994   ; qtot -0.15
     3        CH2      1   ETHH    EC1      1       0.15     14.027   ; qtot 0
     4        CH3      1   ETHH    EC2      2          0     15.035   ; qtot 0

[ bonds ]
;  ai    aj funct            c0            c1            c2            c3
    1     2     1 
    2     3     1 
    3     4     1 

Why doesn't g_hbond recognize any donors or acceptors?

Regards,

Rolf