Re: [AMBER] parametrization of acetyl-coa using antechamber

From: Dean Cuebas <>
Date: Sun, 13 Feb 2011 14:09:20 -0600

Dear Knut,

Acetyl-CoA is already parameterized... go to

You should be able to find the fragments and piece it together.

It is not worth your effort to redo what has already been parameterized
with multiple orientation/multiple conformation methods.

Dr. Dean Cuebas, Associate Prof of Chemistry, Ph 417-836-8567 FAX 417-836-5507
Dept. of Chemistry, Missouri State University
Springfield, Missouri 65897

On 2/12/11 4:19 PM, "David Case" <> wrote:

>On Feb 12, 2011, at 1:29 PM, Knut Jørgen Bjuland <>
>> Hi have installed just Ambertools 1.4 and I am working on
>> of acetyl-Coa from 3PW8.
>Make sure the input file to antechamber has all hydrogen atoms present.
>Most ligands from the pdb are missing these. Many programs can add them,
>including reduce or sleap (look for the "hbuild" command.)
>AMBER mailing list

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Received on Sun Feb 13 2011 - 12:30:06 PST
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