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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