[gmx-users] oplsaa with tip4p

[Yang Ye]

Create the top for the protein alone. Then insert #include <tip4p.itp> 
and add new entries under [ molecules ] section

Regards,
Yang Ye

Christian Seifert wrote:
> Hi.
>
> I want to use the ff oplsaa with tip4p water (as suggested in the manual).
>
> Using:
> genbox_d -cp hpo4_box.pdb -o hpo4_water.pdb -cs tip4p.gro
>
> creates a good pdf-file with tip4p-water, but the following:
> pdb2gmx_d -f hpo4_water.pdb -o hpo4_water.gro -p hpo4_water.top -ff oplsaa -n 
> hpo4_water.ndx -water tip4p
>
> brings up this error:
>
> -------------------------------------------------------
> Program pdb2gmx_d, VERSION 3.3.1
> Source code file: pdb2gmx.c, line: 393
>
> Fatal error:
> Atom MW in residue HO4 1 not found in rtp entry with 4 atoms
>              while sorting atoms
> -------------------------------------------------------
>
> Is there any workaround?
>
> Thanks in advance
>
> Christian Seifert.
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