Hello,
for metal ions (and especially transition metals) you should first
consider what kind of metal model you want to employ, as the different
models (bonded, soft sphere or dummy model) have have different properties.
There are numerous papers outlining the parametrization of those
Dear All,
I need to simulation of protein-ligand with coordinated metal ion bound to
ligand. The metal ion is Mn+2, Advise me whether its correct to use
CHARMM36 and OPLSS force field for parameterization? What things should
taken care while simulating such cases where we have metals with
