[gmx-users] atoms not part of any of the T-coupling groups

[garry]

I  am a novice at Gromacs (although I used Gromos 20+ years ago!)....I  
have a dimer with two zincs per monomer, and I get the following  
complaint when running the grompp with pr.dmp, which I assume is  
referring to the 4 zincs.


There are:  6789      OTHER residues
There are:   262    PROTEIN residues
There are:     0        DNA residues
Analysing Protein...
Analysing Other...

-------------------------------------------------------
Program grompp, VERSION 3.3.2
Source code file: readir.c, line: 865

Fatal error:
4 atoms are not part of any of the T-Coupling groups
-------------------------------------------------------

the zincs are in the pdb file as (properly formatted in the pdb file!):

ATOM   2103  SG  CYS B 133     -10.574  -5.438  18.502  1.00  
51.42           S
ATOM   2104  C   CYS B 133     -10.084  -9.287  20.134  1.00  
50.50           C
ATOM   2105  O   CYS B 133      -9.171  -9.545  20.923  1.00  
50.69           O
HETATM 2106 ZN   ZN2+C   1     -12.350   1.941   1.066  1.00  
43.80          ZN
HETATM 2107 ZN   ZN2+C   2     -21.690   2.493  -3.958  1.00  
38.99          ZN
HETATM 2109 ZN   ZN2+C   3     -11.783  11.509  10.159  1.00  
28.52          ZN
HETATM 2108 ZN   ZN2+C   4     -17.911   8.618  18.155  1.00  
32.42          ZN

What am I doing wrong ?

Many thanks
Garry