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Update README.md
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@sli259
sli259 authored Jul 14, 2021
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Expand Up @@ -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.)

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