Dear All, I ran grompp and was presented with the following error: ERROR 0 [file "graphene_nm_test.top", line 51217]: No default Angle types
Line 51217 of the topology file is: 5116 5115 5117 1 and atoms 5115 to 5117 are defined in the topology file as: 5115 opls_145 1 Grph C 4859 -0.12 12.011 ; qtot -0.12 5116 opls_146 1 Grph H 4859 0.06 1.008 ; qtot -0.06 5117 opls_146 1 Grph H 4859 0.06 1.008 ; qtot 0 My assumption is that this error means that there does not exist an angletype for this threesome of atoms in the ffolpsaabon.itp file. I looked within the ffoplsaabon.itp file for an entry of the form: HA CA HA and, as expected, "pattern not found" was returned as the response. So, I copied over the ffoplsaabon.itp file to my home (working) directory and added the following test entry: HA CA HA 1 107.000 276.000 ; TEST PARAMETERS ***** NOT VALID *** ONLY FOR TESTING I expected that the ERROR O message above would disappear. But the error was still present. Could you please tell me what I need to do in order to resolve this error? Much thanks in advance. Darrell _______________________________________________ gmx-users mailing list [email protected] http://www.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
