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

[shakira shukoor]

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.

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
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>


-- 
*Best Regards*

Shakkira E
PhD student INSPIRE Scholar
Department of Chemistry
sdmdlab.xyz
IIT Patna
Bihta
Patna 801106