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.
Sincerely,
Lucas Bandeira
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- application/octet-stream attachment: frcmod.oh
- application/octet-stream attachment: tleap.in
- application/octet-stream attachment: tleap.out
Received on Mon Oct 21 2019 - 14:00:02 PDT
