Hi Vitaly, Actually it doe's not work. I tried but I got error messages for both cases. Actually the structure is big and contains a c60 part. Do you have any advice? I could not find in the topology part of archive... Thanks/Jamie
On Sun, Aug 9, 2009 at 2:54 AM, Vitaly V. Chaban <vvcha...@gmail.com> wrote: > Hi, > > Did you try pdb2gmx, x2top to make .top and then export to .itp? > Sometimes also it appears easier to make the topology by hand if your > structure is not big. Please see the topologies for some molecules in > the gromacs archive to use them as an example. > > Vitaly > > > > > Dear gmx users, > > I need some help for generating a itp file for my molecular structure. I > am > > using molden and now I have the xyz and pdb files. I read through mailing > > list but seems I should provide itp myself. But I don't know the right > way > > to do that. Is it using molden and find one-by-one bond sand angles and > > dihedrals... . If I have already the itp file for a part of molecule is > it > > only to add the information of new atoms to the old itp file?? I will > really > > appreciate it if someone gives me better ideas and more related > information > > to make my itp file. > > > > Many Thanks in Advance, > > Jamie > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > http://lists.gromacs.org/pipermail/gmx-users/attachments/20090808/aaef0139/attachment-0001.html > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://lists.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 gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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