Hi Rolf, Try renaming the atom names to something that starts with O and H for oxygen and hydrogen. Good luck, Ran.
Rolf Erwin Isele-Holder wrote: > 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 gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
