TURBOMOLE Users Forum
TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: inozerox on September 24, 2014, 08:26:54 PM
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Hi everyone:
I want to execute a geometry optimization with Turbomole 6.5. But I want to do using periodic boundary conditions performance because my system is a solid.
My question is:
Is there any way to do this in TURBOMOLE 6.5?
regards.
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The answer is no.
If you update your version to 7.0 you get a periodic DFT program. (The possibility for structure optimizations will follow in future releases)
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Hello,
I would like to ask about ab initio (DFT) Molecular Dynamics with periodic boundary conditions in Turbomole-7.1 or 7.1.1.
In fact, I am interested in the simulation of polymerization of several molecules trapped on a metallic surface (I will use a single layer for simplicity).
I want to search through possible products and somewhat trying all possible combinations seem as exhaustive. So, (A)MD is an interesting way how to search through configuration space (and also gives into account kinetic (im)possibility).
The problem is that I am afraid, the molecules will tend to leave the place where I want them to interact. One workaround would be to put them in a metallic cage instead of a single-layer surface, but periodic boundary conditions seem better.
Or perhaps there is another, better workaround, please?
Later on, I would be interested in (A)MD simulations of crystals so periodic boundary conditions would be great anyway.
Best regards,
Jakub V