Description:

1) "2_1_struct_mod_HlyB_HlyD" is a tar file that contains HlyB_HlyD structural models described in the first results section.

2) "2_1_struct_mod_HlyB_HlyD_HlyA2" is a tar file that contains HlyB_HlyD_HlyA2 structural models described in the second results section.

3) "2_1_struct_mod_HlyB_HlyD_TolC" is a tar file that contains HlyB_HlyD_TolC structural models described in the fourth results section.

2) "2_2_unbias_HlyB_HlyD" is a tar file that contains MD data for unbiased simulations for HlyB_HlyD complexes described in the first results section. It contains also the scripts for trajectory analysis.

3) "2_3_unbias_CLD_HlyA2" is a tar file that includes MD data for unbiased simulations for CLD-HlyA2 complexes described in the second results section. It contains also the scripts for trajectory analyisis. 

4) "2_3_unbias_HlyB_HlyD_HlyA2" is a tar file that includes MD data for unbiased simulations for HlyB_HlyD_HlyA2 complexes described in the second results section. It contains also the scripts for trajectory analyisis.

5) "2_4_CNA_HlyB_HlyD_HlyA2" is a tar file that contains data for CNA calculations and analyses described in the third results section.

7) "2_5_CNA_HlyB_HlyD_HlyA2_TolC" is a tar file that data for CNA calculations and analyses described in the fourth results section.

NOTE: to de-compress the files:
        1. go to the specific (sub)folder
        2. tar -xvf filename.tar.gz

NOTE2: to de-compress and combine the 2_2_unbias_HlyB_HlyD archive:
	1. cat 2_2_unbias_HlyB_HlyD.tar.gz.part* > 2_2_unbias_HlyB_HlyD.tar.gz
	2. tar -xvf 2_2_unbias_HlyB_HlyD.tar.gz