[gmx-users] How to use TIP4P-ICE water model

[Alessandra Villa]

Hi,
I did not fully understand what you have done. But my suggestion will be to
use the pre-build tip4p.gro to build the water box and then perform the
simulation with the  topology of tip4p-ice and run long enough to allow the
molecular system to relax, then check RDF. If the profile is not what
expect, cross check the TIP4P-ICE topology file.    Best regards
Alessandra


On Thu, Jan 30, 2020 at 10:26 AM mbhendle <mbhendle at iitk.ac.in> wrote:

> Dear all,
>
> I want to use TIP4P-ICE water model for my simulations, but inbuilt .gro
> file of TIP4P-ICE is not available in Gromacs 2018. I tried alternate
> method by solvating using TIP4P model and then by changing the "itp"
> file of TIP4P in topology file with that of TIP4P-ICE.
>
> But the result of this simulation(RDF) is very different from that of
> literature. Please suggest any alternate approach.
>
> Thanks & Regards,
>
> Mangesh Bhendale
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