On Mon, Jul 29, 2013, yanyuna wrote:
> I have construct a molecular PF6- using g09. Then I want to produce the
> parameters using antechamber.
PF6 is a bit outside the "organic molecule" set that antechamber knows about.
> "antechamber -fi gout -i ../pf6_mp2.log -fo mol2 -o pf6_resp_mp2.mol2 -c
> resp -nc -1
> parmchk -i pf6_resp_mp2.mol2 -f mol2 -o frcmod_mp2.pf6" .
> It gives that
> "For atom[1]:P1, the best APS is not zero, bonds involved by this atom
> are frozen
>
> The frozen atom type can only be 1, 2, 3, 7 (aromatic single), 8
> (aromatic double)Error: cannot run
> "/home/users/cgji/soft/amber11/bin/bondtype -j full -i
> ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac" in
> judgebondtype() of antechamber.c properly, exit"
Try adding -j 1 to the command line (or -j 3). Sounds like you are close.
...dac
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Received on Mon Jul 29 2013 - 05:00:03 PDT
