How to simulate Molecular dynamics

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  • #1
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I have a possibility to simulate Molecular dynamics (MD). I want to find someone who need it. I propose to simulate ab initio quantum mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The interaction between ions and electrons is described using ultrasoft Vanderbilt pseudopotentials (US-PP) or the projector augmented wave method (PAW).
 

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  • #2
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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?
 
  • #3
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Is it possible to find normal coordinates of normal modes from MD..using GF matrix method..?
 
  • #4
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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?

I can. Tanja, can you send me more information about Quinacridone, Indanthronor Acridone?
 
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  • #5
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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.)
 
  • #6
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ab initio quantum mechanical molecular dynamics simulation

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.)

Tanja, thank you very much for your proposal. This is very kind of you.
My e-mail: itcon-rs@yandex.ru
Feel free to e-mail me.
 
  • #7
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Sorry, I've just seen that you are working with DFT. Is it VASP you are using? Can you also do Molecular Dynamics Simulation based on force field calculations?
 

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