[gmx-users] UNL residue error

[Justin Lemkul]

On 2/25/18 11:53 AM, Radhika Arora wrote:
> Hello,
>
>
> I face an error in PDB file of cellulose to run GROMACS. I want to know
> what should I write in place of UNL residue.
>
>
> ATOM   1700  C   UNL     1      29.680 -48.720 -19.563  0.00 -0.02
> .177 C
>
> ATOM   1701  C   UNL     1      13.970 -44.542 -17.378  0.00 -0.02
> .177 C
>
> ATOM   1702  C   UNL     1       6.116 -42.453 -16.285  0.00 -0.02
> .177 C
>
> ATOM   1703  C   UNL     1      -1.739 -40.364 -15.193  0.00 -0.02
> .177 C
>
> ATOM   1704  C   UNL     1      -9.594 -38.274 -14.101  0.00 -0.02
> .177 C
>
> ATOM   1705  C   UNL     1      21.826 -46.631 -18.470  0.00 -0.02
> .177 C
>
> ATOM   1706  C   UNL     1      43.915  -4.197   5.342 -0.01 -0.05
> .178 C
>
> ATOM   1707  C   UNL     1      47.803  -0.833   8.026 -0.01 -0.05
> .178 C
>
> ATOM   1708  C   UNL     1      46.897   4.435  10.275 -0.00 -0.05
> .178 C
>
> ATOM   1709  C   UNL     1      50.785   7.800  12.959  0.00 -0.05
> .178 C
> ATOM   1710  C   UNL     1      49.879  13.068  15.208  0.00 -0.04
> .178 C
>
>

http://www.gromacs.org/Documentation/Errors#Residue_'XXX'_not_found_in_residue_topology_database

Your coordinate file is also not suitable because it does not use unique 
atom names.

-Justin

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Justin A. Lemkul, Ph.D.
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