Molecular Dynamics Simulations Of Water Solution In ABEEM-7P Water Model

Using the model of ABEEM-7p water molecules,which is made up of 216 and 500 water molecules of liquid water system,using the periodic boundary conditions,under the NVT,NPT ensemble,molecular dynamics simulation.On the basis of predecessors’ research of the same temperature relaxation time is 0.01 ps,stress relaxation time are 2.0ps,2.5ps,3.0ps,4.0ps,different water molecules in the system,the lone pair electrons on the oxygen atoms and the distance between hydrogen atoms H in less than what value begin to form hydrogen bonding,the influence of properties of molecular dynamics simulation,distance of 1.8A,1.9A,2.0 A,2.1 A,2.2 A and 2.3 A.Analyze the data,the density increases with the increase of distance of hydrogen bond formation,increased with the increase of stress relaxation time increasing.Dipole moment decreases with increasing stress relaxation time,increase with the increase of hydrogen bond formation of distance,and the pressure fluctuations near 1 atm 500 water molecules system simulation is significantly better than the properties of 216 a molecule of water system.Change the initial water box of long,216 the density of water molecules system has a tendency to decrease with initial water box of long,less effect on the pressure,the pressure fluctuations near 1 atm,when length of water molecules less than 21 cm.The dipole moment increases gradually,When length of water molecules more than 21 cm,With less data simulation,we still need to carry through the next simulation.In order to further reflect the advantage of ABEEM-7P floating charge models,based on the above research results,further calculation under the AMBER force field dynamics properties.Calculate the dynamic properties when stress relaxation time =2.0ps,2.5ps,3.0ps,4.0ps.The density of AMBER position decreases gradually with the increase of temperature,and the density of ABEEM calculated density along with the change of temperature is more close to the actual situation of water system,and increased with the increase of stress relaxation time increasing.AMBER,in contrast,the fixed charge force field to calculate the pressure deviation is less than the ABEEM-7P force field.But on the whole,the ABEEM force field simulation results are good agreement with the experimental value.These results provide certain reference for future research.