Dear Friends, Right now i am working on the docking of a small ligand to a receptor. in order to begin md simulations in gromacs, i need to create some files..
I have already docked my ligand to the receptor and i have those files: - ligand_receptor.gro - posre.itp (for only the receptor !!) I have 2 Questions: 1- How can i expand the posre.itp file to also include the ligand.data ? that means how can i do to create a posre.itp-file for my ligand_receptor-komplex ? 2- I have 2 separate top-files: ligand.top (from the prodrg-server) and the receptor.top file. How can i "merge" the 2 files and obtain the file ligand_receptor.top for the whole ligand-receptor-komplex ? Many thanx, please email-me on my adress: [email protected] Yours.
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