[gmx-users] Why pdb2gmx could not accept tip4pd as the water model?

[Justin Lemkul]

On 1/10/19 11:12 AM, ZHANG Cheng wrote:
> I got the a99SB-disp forcefield with tip4pd.itp as the water model.
>
>
> The a99SB-disp.ff file has been copied: "/usr/local/gromacs/share/gromacs/top/a99SB-disp.ff"
> The tip4pd.itp file has also been copied to "/usr/local/gromacs/share/gromacs/top"
>
>
> However using "-water tip4pd" in "pdb2gmx" will cause error:
>
>
> Error in user input:
> Invalid command-line options
>    In command-line option -water
>      Invalid value: tip4pd
>
>
>
> So how can I properly use the tip4pd in "pdb2gmx"?

The water model must appear in watermodels.dat within the force field 
subdirectory, and the corresponding .itp file must also be in the force 
field subdirectory, not in $GMXLIB.

-Justin

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Justin A. Lemkul, Ph.D.
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