Industrial crystallization processes are frequently bound to the application of additives. Additives can modify the crystal morphology. Computer methods allow a precise prediction of the crystal modifications induced by additives. The effect of water as additive molecule on crystal morphology predictions by means of molecular dynamics (MD) is insufficiently explored. This work focuses on the prediction of the crystal habit of benzoic acid in the presence of three-site water. The selection of the temperature control algorithm -the thermostat - applied in MD simulations is highlighted for water. Significant modifications in the crystal morphology can be observed. The given data allow a decision for a certain thermostat in advance. If a fast equilibration is required, the Direct Velocity Scale thermostat should be used. However, for a precise prediction of the morphology, the Nose temperature control algorithm is recommended.