Dear Gromacs guys and users, some days ago I posted the question below to the forum but unfortunately got no answer yet. I do not want to get on your nerves but perhaps you overread it and are now able to answer the it.
Thank you very very much in advance and greetings Joern ---------- Forwarded Message ---------- Subject: segementation fault using g_hbond Date: Wednesday 07 February 2007 10:08 From: Joern Lenz <[EMAIL PROTECTED]> To: [email protected] Dear Gromacs users, i have simulated a protein-dan-complex in water and now i am doing the analyzing of my runs. everything is fine except a mistake occuring when using g_hbond. this is the command i am using: g_hbond -f blah.pdb -s blah.tpr -n blah.ndx -num blah_num.xvg -ac blah_ac.xvg -ang blah_ang.xvg -don blah_don.xvg -nhbdist blah_nhbdist.xvg and the error message is: Found 678 donors and 1684 acceptors Reading frame 0 time 1.000 Will do grid-seach on 31x31x31 grid, rcut=0.35 ... '', 293160 atoms Last frame 0 time 1.000 Found 13 different hydrogen bonds in trajectory Found 9 different atom-pairs within hydrogen bonding distance ... Merging hbonds with Acceptor and Donor swapped 678/678 - Reduced number of hbonds from 13 to 13 - Reduced number of distances from 9 to 9 ... Average number of hbonds per timeframe 13.000 out of 570876 possible ACF 13/13 Normalization for c(t) = inf for gh(t) = inf Segmentation fault Can anyone tell me what is going wrong here ? Thanks very much for answers. a nice day to all of you Greeting Joern ------------------------------------------------------- _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users 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
