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
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
