[gmx-users] oplsaa with tip4p

[Maik Goette]

Probably you have to rename MW to HW3 in your pdb-file...it's a known 
issue, I guess.

Best regards

Maik Goette, Dipl. Biol.
Max Planck Institute for Biophysical Chemistry
Theoretical & computational biophysics department
Am Fassberg 11
37077 Goettingen
Germany
Tel.  : ++49 551 201 2310
Fax   : ++49 551 201 2302
Email : mgoette[at]mpi-bpc.mpg.de
         mgoette2[at]gwdg.de
WWW   : http://www.mpibpc.gwdg.de/groups/grubmueller/


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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