[gmx-users] ions in PDB

Alan Wilter Sousa da Silva alan at lncc.br
Mon Mar 21 16:30:03 CET 2005

Hi List!

I have a PDB with a Calcium ion present. Using pdb2gmx I loose this ion.

PDB line:
HETATM 2447 CA    CA    55     -22.825  26.876  -2.752  1.00 20.89

Should I have to change the calcium name in PDB file to a special name 
that pdb2gmx is able to recognise, or GMX is not able to identify it.

If not, how to insert a Ca+2 ion at the exact place from where the original 
one was removed by pdb2gmx?

Many thanks in advance for any help.

Alan Wilter Sousa da Silva
Projeto BioPAUA - HP/LNCC
Petrópolis (RJ), Brasil

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