On Thu, Oct 01, 2020, Jatin Kashyap wrote:
>
>I am new to biological simulations. Can anybody please help me to
>understand why I am getting below error, and how to solve it.
You should tell us more about what you did here. What is "UNL"?
(Unkown ligand?) Did you do anything to create an Amber library for
this? If not, check out tutorial 2.1.
>> complex = loadpdb complex_H.pdb
>Loading PDB file: ./complex_H.pdb
>-- residue 835: duplicate [ C] atoms (total 18)
>-- residue 835: duplicate [ N] atoms (total 3)
Atom names in a given residue (residue 835 in this case) need to be
unique. Take a look at your PDB file. If you are truly beginning with
Amber, start with a smaller system, and one with no non-standard
residues. Then build up complexity as you gain experience.
...hope this helps....dac
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Received on Thu Oct 01 2020 - 14:00:03 PDT
