The goal of this subset is to sample nonbonded interactions between ligands and water. It includes 1397 PubChem molecules, each solvated with 20 TIP3P-FB water molecules. There are ten conformations for each one. They are generated by simulating the molecule in a box of water for 200 ps, saving a conformation every 20 ps, and keeping the 20 water molecules closest to it in each conformation.
These are fairly large samples, with some of them being over 100 atoms. But with only 13,970 conformations total, that shouldn't be a problem.
The goal of this subset is to sample nonbonded interactions between ligands and water. It includes 1397 PubChem molecules, each solvated with 20 TIP3P-FB water molecules. There are ten conformations for each one. They are generated by simulating the molecule in a box of water for 200 ps, saving a conformation every 20 ps, and keeping the 20 water molecules closest to it in each conformation.
These are fairly large samples, with some of them being over 100 atoms. But with only 13,970 conformations total, that shouldn't be a problem.