> Thank you for your reply, Mark. That is what I was afraid of, that I > would have > to physically combine the files. My only problem there is the format of > the > topology file that comes from pdb2gmx is slightly different than that > which > comes from the PRODRG server. For example, under the [ bonds ] section: > > (from pdb2gmx): > ... > 5234 5236 2 gb_2 > 5237 5238 2 gb_4 > ... > > (and from PRODRG): > ... > 5252 5254 1 0.140 334720.0 0.140 334720.0 CAY NBN > 5254 5255 1 0.100 374468.0 0.100 374468.0 NBN HAF > ...
That's not a problem. The .itp files will have lines like "#define gb_2 <stuff>" which expands to something that resembles the latter examples, except that the bonded function number is different so the parameter lists need not match. Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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
