The discussion revolves around the simulation of molecular dynamics (MD), specifically focusing on ab initio quantum mechanical methods, including the use of pseudopotentials and plane wave basis sets. Participants explore the potential applications of MD in research, particularly in the context of a diploma thesis, and inquire about specific molecular systems and computational methods.
Participants express interest in collaborating on MD simulations, but there is no consensus on the specific methodologies or capabilities regarding force field calculations and the use of DFT in their projects.
Some participants mention specific computational tools and methods, but there are unresolved questions about the feasibility of certain simulations and the details of the proposed collaborations.
Researchers and students interested in molecular dynamics simulations, particularly those focusing on quantum mechanical methods and applications in materials science or chemistry.
Tanja said:Yes, I could need molecular dynamics in my "Diploma" thesis. What are Vanderbilt pseudopotentials and PAW? Can you simulate a molecular self assembly layer or single molecules consisting of several aromatic hydrocarbon molecules like Quinacridone, Indanthronor Acridone on a graphite surface?
Tanja said:I can't believe it, that would be great. I started today working with VASP (Density functional calculation), but I guess it will be a long way to learn working and understanding the program. Force field calculations be a nice add on.
http://en.wikipedia.org/wiki/Quinacridone
http://en.wikipedia.org/wiki/Indanthrene_blue_RS
http://en.wikipedia.org/wiki/Acridine
Can you give me your email address? I'd like to send you more information.
We can kind of cooperate and you can use my measurements and my hopefully successful DFT calculation in a few months, if you like. (It will be unnecessary to mention: Anyway, of coarse you will be named as the author of your calculations.)