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 adress? I'd like to send you more information.
We can kind of cooperate and you can use my measurements and my hopefully sucessful 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.)
Molecular dynamics simulation is a computational technique used to study the movement and interactions of atoms and molecules in a system over time. It involves solving equations of motion for each particle in the system based on their interactions with each other and their surroundings.
Molecular dynamics simulation has a wide range of applications in various fields such as chemistry, physics, materials science, and biology. It is used to study the behavior of molecules in different environments, predict the properties of materials, and understand biological processes at the molecular level.
The key components of a Molecular Dynamics simulation include a force field, which describes the interactions between particles, an integrator, which solves the equations of motion, and a thermostat, which controls the temperature of the system. Other important components include boundary conditions, simulation time step, and initial conditions.
Molecular dynamics simulation involves several steps, including setting up the initial conditions of the system, choosing a force field, selecting appropriate simulation parameters, and running the simulation for a desired length of time. The results are then analyzed to gain insights into the behavior of the system.
Molecular dynamics simulation allows for the study of molecular systems at a level of detail that is not possible experimentally. It also provides insights into the dynamics and behavior of molecules, which can help in the development of new materials and understanding of biological processes. Additionally, it is a cost-effective and time-efficient method compared to experimental techniques.