Adding an atom to acpype

04 April 2017 1 6K Report

i wanna get a .itp file for my complex (mos-mte) in (pdb id:3nvy) in order to run a molecular dynamics simulation by amber force field in gromacs. But acpype does not support Mo . How can I add this atom to the force field? what is the procedure for this purpose?

Thanks

Milad

Sarath Chandra Dantu

Adding an ion is straight forward. you can add the parameters in ions.itp and update atomtypes.atp. You do not need acpype for it. But be careful that you dnt change any other entries in the top directory. To keep it easy, you can copy the top directory to a location of your choice and add that path to GMXLIB

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