[gmx-users] oplsaa with tip4p

Christian Seifert cseifert at bph.ruhr-uni-bochum.de
Fri Mar 16 14:02:10 CET 2007


I want to use the ff oplsaa with tip4p water (as suggested in the manual).

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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