[gmx-users] How to obtain TIP4P/ε water model topology file
mark.j.abraham at gmail.com
Wed Feb 21 07:23:24 CET 2018
Make a copy of your force field folder and edit the tip3p.itp file to suit.
Even if someone had done this for you, you'd still want to be able to
verify that this was the only change.
On Wed, Feb 21, 2018, 06:18 Tushar Ranjan Moharana <
tusharranjanmoharana at gmail.com> wrote:
> Hi Henriques,
> Thanks a lot for the suggestion. Actually it was TIP4P/(epsilon) which get
> modified to TIP4P/?. I regret for the same. I completely agree with your
> suggestion. Actually in an article (A fully atomistic computer simulation
> study of cold denaturation of a β-hairpin) authors have shown that this
> water model with CHARMM36 forcefield showed the best correlation with the
> experiment. I went through the concern paper where the TIP4P/(epsilon)
> model was tested (Non-Polarizable Force Field of Water Based on the
> Dielectric Constant: TIP4P/ε). However I couldn't get the topology
> (although parameters are mentioned). I have experimental data to verify if
> the water model is not appropriate. It will be a great help if you can help
> me getting/creating the topology.
> Thanks a lot for your suggestion.
> On Tue, Feb 20, 2018 at 10:00 PM, Tushar Ranjan Moharana <
> tusharranjanmoharana at gmail.com> wrote:
> > Hi All,
> > I want to use TIP4P/ε water model with CHARMM36 force field. Can anyone
> > let me know where can I get the corresponding .itp file.
> > Thanks a lot.
> > "A society with free knowledge is better than a society with free food"
> > --
> > Tushar Ranjan Moharana
> > B. Tech, NIT Warangal
> > Ph D Student, CCMB
> Tushar Ranjan Moharana
> B. Tech, NIT Warangal
> Ph D Student, CCMB
> Gromacs Users mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> * 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.
More information about the gromacs.org_gmx-users