I am trying to analyze the hydrogen bonds of my simulations by g_hbond.
I am using an index file where I created two groups: one with
acceptor atoms (carboxylic oxygen atoms in my structure) and another
group with the water molecules.
I got a segmentation fault with the message:
Select a group: 6
Selected 6: 'PEI_&_OC'
Select a group: 3
Selected 3: 'Water'
Checking for overlap in atoms between PEI_&_OC and Water
Calculating hydrogen bonds between PEI_&_OC (1296 atoms) and Water
(258 atoms)
Found 86 donors and 1382 acceptors
Reading frame 0 time 10000.000 Will do grid-seach on
15x15x15 grid, rcut=0.35
Segmentation fault (core dumped)
The number of donors is correct (I have 86 water molecules) but the
number of acceptors is not.
Please, can someone tell me what I am doing wrong?
Thanks
Andrea
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a
mail to gmx-users-requ...@gromacs.org.
