Dear all, I would like to compute the residue contacts within the protein. In particular I want to obtain the pair residues forming contacts with a distance cut-off of 0.4 nm. I used g_hbond -contact: g_hbond_d -f my_protein.trr -s my_protein.tpr -n my_protein.ndx -nomerge -contact -r 0.4
However I obtained the following message: Fatal error: Donor 2419 does not have hydrogen -12344 (a = 2412) The same command without -contact produces fine results, i.e. the number of hbonds, without errors. I'm using GROMACS 3.3 version. Suggestions? Thanks to all. -- Caterina Arcangeli ENEA, Computing and Modelling Unit (CAMO) Casaccia Research Center - Post Bag 026 Via Anguillarese 301 - 00060 Roma phone +39 06.3048.6898 fax +39 06.3048.6860 http://www.enea.it _______________________________________________ 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
