[AMBER] Problems generating charges with RESP

From: Lucas Bandeira <bandeiralucas97.gmail.com>
Date: Mon, 27 Jul 2020 17:39:01 -0300

Dear AMBER Community,

I'm using RESP to derivate charges for a non-standard residue. I'm
following this tutorial (
https://ambermd.org/tutorials/advanced/tutorial1/section1.htm). I had
problems when reading the charges to be constrained to the caps from the
qin file: the charges in the qout_stage2 file for the constrained atoms are
not equal to the specified in the qin file. Also, degenerate atoms have
different charges. Could someone help me to solve this?

I'm sending in attachment the qin.dat, the .ac, the .pdb, and the resp
input and output files. The cap I'm using is methanol.

Yours faithfully,

Lucas Bandeira


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Received on Mon Jul 27 2020 - 14:00:02 PDT
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