[gmx-users] Re: itp file

[Jamie Seyed]

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 <vvchaban at 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
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