[AMBER] idecomp does not work for canonical-residues

From: kurisaki <kurisaki.ncube.human.nagoya-u.ac.jp>
Date: Sun, 27 Oct 2013 15:43:00 +0900

Dear amber developers and users,

Thank you for usual support.

Now, I am trying to calculate residual energy
by using sander with imin=5. (Amber12 was used here.)

The system consists of protein and peptide ligand
where a part of the ligand is non-canonical residue.

The calculateion was done successfully.
However, I found that decomposed energy was not given for
such non-canonical residue,
Exactly, out files showed zero value for them.

Why is such a residue ignored in computing residual energy?
I'd like appriciate if you give me advices to overcome
this trouble.

Thank you for kind support,

Yours sincerely

                                   Ikuo KURISAKI

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Received on Sun Oct 27 2013 - 00:00:03 PDT
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