[gmx-users] Adding Ca ion!

[Anton Feenstra]

Prettina Anto_Louis wrote:
> Hello,
> 
>         How to add Ca ion in the gro file if its present in the PDB file.. also 
> Ca is present as Heteroatom in the active site. Please do let me know .. I have 
> just started using Gromacs.. so please guide me.

Normally, pdb2gmx can recognize Ca ions. Changing the 'HETATM' to
'ATOM  ' (be sure to include the two spaces!) in your pdb file should do 
the trick.


-- 
Groetjes,

Anton

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|  _   _  ___,| K. Anton Feenstra                                     |
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