Skip to content

Commit

Permalink
up
Browse files Browse the repository at this point in the history
  • Loading branch information
eren125 committed Jul 21, 2023
1 parent fcca335 commit 955d2a9
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion README.md
Original file line number Diff line number Diff line change
Expand Up @@ -22,7 +22,7 @@ If you want to run a surface sampling simulation on the structure KAXQIL (CSD co
```
./graed structure/KAXQIL_clean_14.cif forcefield/UFF.def 298 12.0 Xe 0.12 100 0.8
```
The inputs correspond to the structure cif file, the forcefield definition file (Raspa), the temperature, the cutoff in LJ potential, the atom, the grid spacing, the energy threshold under which the nergy is accurately calculated, the relative size of the blocking framework atoms (between 0 and 1).
The inputs correspond to the structure cif file, the forcefield definition file (Raspa), the temperature, the cutoff in LJ potential, the atom, the grid spacing, the energy threshold under which the energy is accurately calculated, the relative size of the blocking framework atoms (between 0 and 1).

You should get an output that has values close to this:
```
Expand Down

0 comments on commit 955d2a9

Please sign in to comment.