[gmx-users] genion II

[Erik Lindahl]

Hi Pedro,

This isn't really an answer to your questions, but when I need to insert 
new particles I usually use free energy runs with softcore interactions 
and "grow" the ion from a zero-type particle without charge or LJ 
interactions to the real atom type and charge of the ion.

This usually works well with larger molecules, like peptides and 
cholesterol, too.

Cheers,

Erik