[gmx-users] include a few .itp files
Justin A. Lemkul
jalemkul at vt.edu
Sun Feb 6 21:01:53 CET 2011
Алексей Раевский wrote:
> I have some problems using ff_charmm27 ported in gromacs 4.5.3.
The CHARMM ports are no longer necessary; CHARMM27 is incorporated into Gromacs
4.5.3 by default.
> 1) I want to build a topology of phosphorylated tyrosine in one
> position of activated protein. I can make it with swissparam.ch server
> (getting .itp) or by my hands. But the situation is complicated enough
> for me, because of necessity to add some hydrogenes (to ester O in
> phosphate group) to the structure from Marvel Sketch. In other case
> server claimed the mol2 file is bad. So what to do? Add hydrogens to
> this oxygenes or not? I'm not sure it is right... I think they must be
> 'free' from H...
You should base this decision on the pKa values of the phosphate and the
conditions you want to model.
> 2) I need to include several .itp (tyrosine-PO3 and ligand). Adding
> strings "include..." before [molecule] section in the top of .top
> And when I did grompp i've got an error invalid order [atomtype] for
> the last itp. It isn't important which .itp is first, cause the
> exchange of the strings order do nothing: just an error for the 'new'
> last .itp
Presumably the tyrosine is incorporated into the backbone of your protein, is it
not? If it is a part of the protein, you cannot #include it as an .itp file.
You have to introduce the building block into the force field .rtp file (as well
the .hdb file, and maybe a few more, depending on your needs):
In any case, the topology format is quite sensitive to the order in which
molecules are introduced. If you're getting fatal errors, you're #including
things in the wrong order.
> Thank you
Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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