| Description: | [DCS Visitor's Seminar] Dr. Obaidur Rahaman (University of Delaware) -- Making simulations more realistic: Development of ReaxFF force field for Cu2+ and Glycine |
| Date: | Wednesday, May 01, 2019 |
| Time: | 3 p.m. - 4:30 p.m. |
| Venue: | Asima Chatterjee Lecture Theatre |
| Details: | ReaxFF is an advanced force field that can accurately describe bond breaking/formation, polarization and even charge transfer, unlike the classical force fields. It is a good middle way between highly accurate but computationally expensive quantum mechanical methods like DFT and fast but limited classical force fields like Charmm and Amber. In this talk I will address how we parameterized ReaxFF force fields for two important but remarkably difficult systems to describe at the molecular level. These are namely Cu2+ and glycine. |
| Calendar: | Seminar Calendar (entered by sds) |