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
