[gmx-users] Ca ion simulation incorporated in protein structure

ram bio rmbio861 at gmail.com
Thu Aug 16 20:45:07 CEST 2012

Dear Gromacs Users,

I am trying to simulate a modeled protein -ligand complex in lipid
bilayer using Gromacs 4.5.4 with Charmm27 FF. For my project purpose
which is to see the effect of substitution of ions (Ca instead of Na
ions) in the protein structure on protein ligand interactions ,  I
have modeled the protein with Ca ions in the protein instead of Na
ions. For the same, I was wondering if Gromacs 4.5.4 with Charmm27 FF
can simulate Ca ions if incorporated in the protein instead of Na ions
as i described here.

Thanks and Regards,

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