While perusing the literature, I observed that some researchers perform NVT-NPT-Production runs to study quantum dots with classical MD. However, many studies have also examined where NVT-production runs have been carried out, and it seems that the production run is a continuation of NVT for those studies.

While discussing this topic with another researcher, I learned that for position-restrain modeling (where it continues even in the production run), there is little need to perform NPT simulation. He reasoned that semiisotropy becomes an issue with position-restraining and NPT equilibration. I am seeking a broader opinion on whether NPT is relevant for QD models or not, and why? Feel free to elaborate on this and refer me to articles that illuminate this topic. As a young researcher with classical MD and QD, I must learn from experienced people.

Thanks in advance.

P. S. I model perovskite QDs with FF like GROMOS and CHARMM.