05_HTMD_Cavity_Bulk: Incorporating prior knowledge in the seeds of adaptive sampling molecular dynamics simulations of ligand transport in enzymes with buried active sites

# Contains input, output, and restart files used for HTMD (High-throughput molecular dynamics) adaptive sampling simulations at 310K for Cavity&Bulk schemes. 

# The folders are organized as:

Input_files/ # Contains .parm7 and .rst files of 30 seed conformations obtained from equilibrations and used for adaptive sampling inputs, *run_adaptiveMD.py* : Script file executing the adaptive sampling using distance matrix considering protein C-alpha atoms and heavy atoms of DBE.rep1/└── adaptive_data/    ├── generators/ # Contains the initial generator files provided by the user    │   ├── ../structure.parm7    │   ├── ../input.ncrst    │   └── ...    ├── input/ # Contains the files needed to start all simulations of all epochs (automatically generated)    │   ├── ../equil1.log    │   ├── ../input.ncrst    │   └── ...└──rep2/......