hi,
I'm using resp to generate the atomic charges of an
organic molecule but I'm getting the following error
message:
....
110 0.4900804E+02 0.5598209E+01 0.1869775E+02
111 0.4598422E+02 0.6976337E+01 0.1952414E+02
112 0.4637003E+02 0.3577767E+01 0.1952502E+02
Initial ssvpot = 0.736
Number of unique UNfrozen centers= 106
Non-linear optimization requested.
chgopt: LU decomp gave almost-singular U
at the first stage of the calculation my input file was:
PPEEB
&cntrl
ioutopt=1, iqopt=1, nmol=1, ihfree=1, irstrnt=1, qwt= 0.0005
&end
1.0
PPEEB
0 112
6 0
1 0
1 0
1 0
6 0
....
all the atoms had ivary=0 except for the oxygen atoms, which
were constrained to be equal.
I managed to do the resp fitting of a smaller homologue with
the same input options.
I would appreciate any comments on the subject,
thanks in advance,
andre'
/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/
Dr. Andre' Farias de Moura
/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/
Laboratorio de Quimica Teorica
Universidade Federal de Sao Carlos
Sao Carlos - SP - Brasil
/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/
Endereco Atual
Grupo de Quimica Quantica
Instituto de Quimica de Sao Carlos
Universidade de Sao Paulo
Sao Carlos - SP - Brasil
Telefone: 55-16-3373-8055
/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/
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Received on Wed Sep 29 2004 - 20:53:00 PDT
