[AMBER] Problems deriving charges with RESP

From: Lucas Bandeira <bandeiralucas97.gmail.com>
Date: Mon, 27 Jul 2020 21:23:52 -0300

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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Received on Mon Jul 27 2020 - 17:30:03 PDT
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