[gmx-users] Re: including a custom itp file in topology

Alan alanwilter at gmail.com
Fri Jan 29 12:24:30 CET 2010

Dear Berk,

I beg your pardon, but I have to assume that what you wrote below is not
correct so, right?

Should it be 'ligand.rtp' instead of 'ligand.itp'?

Once I have my hands on this new pdb2gmx, I believe I can tweak acpypi to
generate rtp files as well (but hdb and else probably not).


On Fri, Jan 29, 2010 at 11:00, <gmx-users-request at gromacs.org> wrote:

> > of them. So you can just put, e.g., a file called ligand.itp in your
> force
> > field or current dir and pdb2gmx
> > will read it.

Alan Wilter Sousa da Silva, D.Sc.
PDBe group, PiMS project http://www.pims-lims.org/
EMBL - EBI, Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, UK
+44 (0)1223 492 583 (office)
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