j param in AM1
Dear CCL'lers,
I am working with the AM1-Hamiltonian in Mopac 6.0 implemented in the
Tripos software SYBYL. While minimizing Iodophenole I recognized that the
atom J had a POSITIVE partial charge of 0,137. Is this correct or could
this be due to the fact that the atom J is only incompletely
parameterized within AM1? (From the page 3-6 in the MOPAC-manual I
concluded that this would not be the case). Could you please help me how
to prove the parameterization of J and tell me where to find the file
where atoms are parameterized.
Many thanks in advance.
Inge Muszynski