How do you parameterize ions for MD simulation in GROMACS?

05 August 2021 1 7K Report

I've seen in some articles talked about parameterizing ions force field, for example here

Article Effect of Ca2+ on the promiscuous target-protein binding of calmodulin

the authors talked about parameterizing Ca2+ using modified charmm27 ff. But i have yet to find the way or guide for parameterizing Ca.

Ricardo J Ferreira

Hi,

calcium is included in both CHARMM27 (CA, +2 charge) and CHARMM36 (CA, +2 charge). Inside each force-field folder, check ions.itp file.

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