[gmx-users] Quick question: is TIP3P water model available in GROMOS54a7 force field?

[Wei-Tse Hsu]

Hi Shakira and Dr. Lemkul,
Thank you so much for your reply! I ended up using an AMBER force field.

Best,
Wei-Tse

On Mon, Apr 27, 2020 at 7:32 PM Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 4/27/20 7:43 PM, shakira shukoor wrote:
> > Hi
> > As far as I know tip3p water model is modelled to use in combination with
> > CHARMM force field. However there is nothing wrong in using TIP3P in
> > combination with GROMOS force field. And u will have both the bonded and
> > non bonded parameters of that specific water model in tip3p,itp file
> > itself. You don't have to get it from the force field. Instead you have
> to
> > add this itp file to the defined topology file you are giving.
>
> GROMOS force fields were parametrized for use with SPC. As far as I
> know, no one has demonstrated that the use of TIP3P with GROMOS is valid.
>
> -Justin
>
> > On Tue, Apr 28, 2020 at 4:29 AM Wei-Tse Hsu <Weitse.Hsu at colorado.edu>
> wrote:
> >
> >> Dear gmx users,
> >> I prepared a topology using Open Forcefiled for my system. To make
> GROMACS
> >> able to recognize the water molecules and the ions to be added, I need
> to
> >> include itp files (such as tip3p.itp, spc.itp, ions.itp, etc.) in my
> >> topology file (.top file). I was planning to use GROMOS54a7 with TIP3P
> >> water model, so I add the following lines to my topology file:
> >>
> >> ; Include water topology
> >> #include "gromos54a7.ff/tip3p.itp"
> >>
> >> In gromos54a7.ff, there is indeed a tip3p.itp file. However, getting the
> >> error of " Atomtype OWT3 not found", I later found that OWT3 was not
> >> defined in ffnonbonded.itp. I also tried pdb2gmx command using other
> system
> >> and chose gromos54a7 force field, but there is no option for selecting
> >> TIP3P water model. Therefore, I wonder if TIP3P water model is actually
> not
> >> available in GROMOS54a7 force field even if there is a tip3p.itp in
> >> gromos54a7.ff. I might just use SPC water model instead, but I want to
> make
> >> sure that my understanding is correct. Thank you!
> >>
> >> Best,
> >> Wei-Tse
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>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Assistant Professor
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