Skeleton of README details

README.md

@@ -1,2 +1,43 @@
 # MoSDeF-dihedral-fit
 MoSDeF-dihedral-fit: A simple software package to fit dihedrals via the MoSDeF software
+
+This package is a tool to add dihedral parameters for [Ryckaert-Bellemans](https://manual.gromacs.org/current/reference-manual/functions/bonded-interactions.html#proper-dihedrals-ryckaert-bellemans-function) dihedral based forcefields by fitting QM calculations for the rotation about the dihedral angle to this functional form. The main functionality is found through the following code snippet.
+```python
+>>> import unyt as u
+>>> from mosdef_dihedral_fit.dihedral_fit.fit_dihedral_with_gomc import fit_dihedral_with_gomc
+>>> fit_dihedral_with_gomc(
+        ["HC", "CT", "CT", "HC"],
+        "molecule.mol2"
+        "compound.xml",
+        298.15 * u.Kelvin,
+        gomc_binary_directory,
+        {"HC_CT_CT_HC_multiplicity_1.log": []},
+        zeroed_dihedral_atom_types=None,
+        qm_engine="gaussian",
+        VDWGeometricSigma=False,
+        atom_type_naming_style="general",
+        gomc_cpu_cores=1,
+        fit_min_validated_r_squared=0.99,
+        fit_validation_r_squared_rtol=1e-03,
+    )
+>>> import os
+>>> os.system("cat RB_torsion_k_constants_fit_energy.txt")
+```
+
+## Installation/Setup
+```
+conda install -c conda-forge mosdef_dihedral_fit
+git clone https://github.com/GOMC-WSU/GOMC.git
+cd GOMC
+chmod u+x metamake.sh
+./metamake.sh
+./GOMC_<CPU|GPU>_XXXX +p4 in.conf # set to 4 threads
+pytest -v
+```
+
+## Documentation
+
+## Examples
+Some basic workflows that use this package
+    - [ethane dihedral](https://github.com/GOMC-WSU/GOMC_Examples/tree/main/MoSDeF-dihedral-fit/ethane_HC_CT_CT_HC)
+    - [propanoic acid dihedral](https://github.com/GOMC-WSU/GOMC_Examples/tree/main/MoSDeF-dihedral-fit/protonated_fragment_CT_CT_C_OH)