[gmx-users] How to merge 2 top-files

Ghassen Hassani greendreams1983 at yahoo.de
Wed Mar 30 11:14:33 CEST 2011

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: greendreams1983 at yahoo.de


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