Supplementary Data for "Mechanism of Mg2+ Mediated Encapsulation of an Anionic Cognate Ligand in a Bacterial Riboswitch"

This is the raw data and analysis script for "Mechanism of Mg²⁺ Mediated Encapsulation of an Anionic Cognate Ligand in a Bacterial Riboswitch" by Sunil Kumar and Govardhan Reddy.

See README.txt file for the format and description of the data set.

For each [Mg²⁺], we have 6 independent trajectories (e.g. MG_1mM_F5 to MG_1mM_F10). All the thermodynamic properties for a given [Mg²⁺], as reported in the manuscript were computed after combining all six independent trajectories. 

Refer to  "Mechanism of Mg2+ Mediated Encapsulation of an Anionic Cognate Ligand in a Bacterial Riboswitch" for the preprint version of the manuscript.