[gmx-users] Re: itp file

Vitaly V. Chaban vvchaban at gmail.com
Sun Aug 9 08:54:29 CEST 2009


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.


> 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
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