[AMBER] Error adding OH⁻ ions in a simulation box

From: Lucas Bandeira <bandeiralucas97.gmail.com>
Date: Mon, 21 Oct 2019 17:44:54 -0300

Dear AMBER Community,

I'm trying to add NaOH in a water box. What I did was: I removed one
hydrogen from the water pdb and used pdb4amber to "correct" it. I've also
used antechamber to create OH⁻ óns parameters. However, I have the
following warnings and errors:

>>Unknown residue: OH number: 2676 type: Nonterminal

>>The unperturbed charge of the unit (22.000000) is not zero.

>>FATAL: Atom .R<OH 2665>.A<O 1> does not have a type.

I'm sending in attachment the output and the input used for tleap, and the
pdb, mold2 and frcmod files used for the OH⁻ and Na as well.


Lucas Bandeira

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Received on Mon Oct 21 2019 - 14:00:02 PDT
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