Dear AMBER Community,
When I try to generate charges using RESP I have the following message in
the step1.respout1 file:
Non-linear optimization requested.
chgopt: LU decomp gave almost-singular U Non-linear optimization requested.
Another thing that does not seems right is this line:
total number of atoms = 14
The molecule has 144 atoms.
I'm sending in attachment the resp input and output files, and the qin
files for restraining charge values.
Yours faithfully,
Lucas Bandeira
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- application/octet-stream attachment: qin.dat
Received on Mon Jul 27 2020 - 17:30:03 PDT
