Hello,
I constructed the following structure and equilibrated it by geometry optimization and NVT simulation via forcite (COMPASS). After equilibration it looked good.
But when I applied amorphous cell calculation to construct the polymer periodic bulk, I found that the some bonds and angles were un-equilibrated.
Therefore, I tried by geometry optimization, NVT and NPT runs equilibrated the periodic structure, but nothing was changed. In addition I should mentioned that the NVT and NPT could be performed only by 0.1 fs time step and by increasing the time step their failed. Would you please help me what is wrong with my work? Can be it relate to the unsaturated oxygen of SO3 or nitrogen of ammonium?
Best Regard
Sousa
I constructed the following structure and equilibrated it by geometry optimization and NVT simulation via forcite (COMPASS). After equilibration it looked good.
But when I applied amorphous cell calculation to construct the polymer periodic bulk, I found that the some bonds and angles were un-equilibrated.
Therefore, I tried by geometry optimization, NVT and NPT runs equilibrated the periodic structure, but nothing was changed. In addition I should mentioned that the NVT and NPT could be performed only by 0.1 fs time step and by increasing the time step their failed. Would you please help me what is wrong with my work? Can be it relate to the unsaturated oxygen of SO3 or nitrogen of ammonium?
Best Regard
Sousa
