Abstract Molecular dynamics,(MD) simulations,generate vast amounts,of data. A typical 100-million atom,MD simulation,produces,approximately,5 gigabytes,of data per frame consisting of atom types, coordinates and velocities. The main,contribution of the report is the specification of an MD compressor which,targets simulations,with large amounts,of water in it. Water is targeted since many,MD simulations,contain significant amounts,of water,molecules. It uses an approach based on predictive point cloud compressors, but with predictors tailored towards,models,of water. A point cloud is a collection of points in 3D space. The method,improves,on existing point cloud compressors [Gumhold et al., 2005, Devillers and Gandoin, 2000] and MD compressor [Omeltchenko et al., 2000] when applied to MD data with significant amounts,of water molecules.