Hi all,
I have construct a molecular PF6- using g09. Then I want to produce the
parameters using antechamber.
"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"
The pf6_mp2.log file has fitting atomic charges.And the structure is right.
/Waiting for your reply?
Thank you very much./
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Received on Sun Jul 28 2013 - 23:30:03 PDT
