HPC_Drug-generated files for the PF-07321332-3CL^pro complex in the Bound state directory

1. 3clp_joined.top : main topology file for the system PF-07321332-3CL^pro+water
2. LIG.itp : PrimaDORAC-generated itp for the PF-07321332 ligand using the GAFF2 force field
3. 3clp_HREM.mdp : mdp main input file for the bound-state HREM simulation
4. 3clp_solvbox.gro : Initial configuration of the solvated PF-07321332-3CL^pro complex with relaxed (equilibrated) solvent in standard conditions.

HPC_Drug-generated files for the PF-07321332-3CL^pro complex in the Unbound state directory

1. LIG_only_ligand.top : main topology file for the gas-phase PF-07321332 ligand
2. LIG.itp : PrimaDORAC-generated itp for the PF-07321332 ligand using the GAFF2 force field
3. LIG_only_ligand_HREM.mdp : mdp main input file for the gas-phase HREM simulation of the PF-07321332 ligand
4. LIG_only_ligand.gro : Initial configuration of the gas-phase PF-07321332 ligand