[gmx-users] Warning: LJ-14..
David van der Spoel
spoel at xray.bmc.uu.se
Mon Nov 24 13:51:01 CET 2003
On Mon, 2003-11-24 at 12:29, Henrik Rundgren wrote:
> I have looked into the topolpgy file to see what is wrong at the
> specified lines.. and I can't understand why it would want to "use/read"
> these lines in the topology file... Since they aren't used later on....
> (I used your spc216 file for water though. but that one seems ok when
> looking at it...)
> From top.top following can be read...
> [ nonbond_params ]
> line ; i j func c6 c12
> 86 O NL 1 0.23473E-02 0.34518E-05
> 87 O NR5* 1 0.23473E-02 0.20711E-05
> 88 O ZN 1 0.00000E+00 0.10931E-06
> 109 OM NR6* 1 0.23473E-02 0.33890E-05
> 110 OM SI 1 0.57734E-02 0.86722E-05
> 111 OM NA 1 0.40370E-03 0.44478E-06
Where does this topology come from? This is a copy
of ffgmxnb.itp, it should not be in your top file.
> thanks for input.
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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