diff --git a/Examples/Bae-Mixture/readme.md b/Examples/Bae-Mixture/readme.md index 51f32a5..34eedbd 100644 --- a/Examples/Bae-Mixture/readme.md +++ b/Examples/Bae-Mixture/readme.md @@ -1,3 +1,8 @@ This is an example of using gRASPA for reproducing [Bae et al.](https://pubs.acs.org/doi/10.1021/la800555x) result. Please refer to [Figure 8 of this paper](https://pubs.acs.org/cms/10.1021/la800555x/asset/images/medium/la-2008-00555x_0002.gif). + +# Force field parameters and partial charges +* Please refer to the **Supplemental Information** of [Bae et al.](https://pubs.acs.org/doi/10.1021/la800555x) + * Partial charges of the framework atoms are in **Table S5 and Table S6**. + * Force field (LJ) parameters are in **Table S7 and Table S8**.