Dear all,
I build two layers consist of Si and polymer(PS) and I want to study the dynamics of PS, during the forcite geometry optimization and NPT dynamics, the Si layer deformed. So I fix the position of some of the bottom Si-layer during optimization and NVT dynamics until equilibrium, Si-layer doesn't deform but the pressure(6.5GPa) is much too higher than normal pressure and total energy(93148.008kcal/mol) is high. As you kown, NPT dynamics can't be carried out with fix position in MS, what should I do to decrease total pressure without Si-layer deforming or does the hingh pressure and total energy affect my simulation results?
Thanks,
Lulu
I build two layers consist of Si and polymer(PS) and I want to study the dynamics of PS, during the forcite geometry optimization and NPT dynamics, the Si layer deformed. So I fix the position of some of the bottom Si-layer during optimization and NVT dynamics until equilibrium, Si-layer doesn't deform but the pressure(6.5GPa) is much too higher than normal pressure and total energy(93148.008kcal/mol) is high. As you kown, NPT dynamics can't be carried out with fix position in MS, what should I do to decrease total pressure without Si-layer deforming or does the hingh pressure and total energy affect my simulation results?
Thanks,
Lulu
