Re: [AMBER] the unperturbed charge of the unit is not zero

From: David Case <>
Date: Sun, 28 Oct 2018 01:10:49 +0000

On Sun, Oct 28, 2018, soukaina louerdi wrote:
> I tried to build and lammps dynamic properties of the thiophene polymer.
> I want to construct a polymer by using Moltemplate with Gaff force field.
> And I want to generate the partial charges using antechamber (AM1/BCC) but
> i found the error attached to this email.

There was no error attached to the email. There was a message that your
"UNL" ligand had a charge of +1. (It does look like there might be an
error message that was cut off at the bottom on the screen shot. It is
generally better to copy and paste such messages into the body of the

Note that readers on this list (a) have no idea how you made the unit, and
(b) don't know if this charge is correct or not.

You would need to provide much more detailed information to get any
help. Also bear in mind that most people on the list will not be
familiar with Moltemplate.


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Received on Sat Oct 27 2018 - 18:30:02 PDT
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