7SI9 是新上市药物辉瑞新冠病毒特效药的常温下的晶体结构。这个项目尝试使用Gromacs对该结构进行绝对结合自由能（ABFE）计算，以希望得到一个结合自由能的数值与实验值进行比对。
Millions of small molecules will be downloaded from the ZINC database in 3D SDF file format, serving for docking based virtual screening purposes. Most of these molecules could be purchased.
