diff --git a/README.md b/README.md index 4455a5a..0f7cf7a 100644 --- a/README.md +++ b/README.md @@ -12,7 +12,7 @@ $ pip install --update --user ase ### Execution of Code -1. Place the genTOP.py and run.sh in your directory that contains the geometry of your monomer that you are interested. The format of the geometry can be either .xyz/.gro/.pdb that supported by the ASE. +1. Place the gromacs_top_from_schrodinger.py and run.sh in your directory that contains the geometry of your monomer that you are interested. The format of the geometry can be either .xyz/.gro/.pdb that supported by the ASE. 2. Change the filename in the run.sh file to match with your monomer, do not include the extension (.xyz/.pdb/.gro etc.)