There are parameters for Zn in the CHARMM, AMBER, and GROMOS force fields. There is no zinc in the OPLS force field files that come with GROMACS, so I don't know about it. If you are really interested in the reaction, you will have to do QM/MM and will then not need the parameters since the zinc will be in the QM region.

You can take a look at J. Chem. Theory Comput., 2013, 9 (6), pp 2733. They have three separate sets of parameter for various divalent ions (which includes zinc) in spce, tip3p and tip4pew water models.

gave you tried http://davapc1.bioch.dundee.ac.uk/prodrg/

I think you may get what you require

I am a student only (final year MS, did some similar stuff long back)

There are parameters for Zn in the CHARMM, AMBER, and GROMOS force fields. There is no zinc in the OPLS force field files that come with GROMACS, so I don't know about it. If you are really interested in the reaction, you will have to do QM/MM and will then not need the parameters since the zinc will be in the QM region.

@ Brian Novak Thank you very much

You are absolutly right.

Currently I am doing the same focusing on QM/MM studies. Zinc along with active site residues treated in QM region and remaining in MM region.

As an alternative, you may do your own parametrization with the code GULP for a large variety of force fields. The code is free and can be download from http://projects.ivec.org/gulp/ after a registration.

@Pavel,

Thanks for your reply. I am already using these parameters since long time and for simulation run they are working perfectly. But the problem is that when I used them for quantum mechanical calculation in AMBER12 the force field unable to recognize them as an Zn atom. I found that the charges (+2) on zinc gets totally distributed among Zn and used dummy atoms and it affects on catalytic part of protein. So I cant used them for QM calculation.

Thanks and regards

Gaurao