[gmx-users] Mg ion not recognize.
Mark.Abraham at anu.edu.au
Mon Apr 13 06:34:45 CEST 2009
akalabya bissoyi wrote:
> "hello gromacs,
> i am trying to simulate my protein ligand complex but my protein
> contains Mg ion and while running Gromacs error is coming in command
> pdb2gmx.It is not able to recognize Mg ion.
> I included the coordinates for Mg ion in protein pdb file.And when i
> included coordinates for Mg ion in ligand file , Prodrg server was
> showing error during generation of ligand toplogy file as it doesnt
> include Mg ion.
> So pls suggest me how can i do this job.."
There is probably no straightforward clearly-correct approach. See
http://wiki.gromacs.org/index.php/Exotic_Species in the first instance.
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