Material Studio (geometry optimization)

In summary, the speaker is using Material Studio version 4.3 to calculate the energy of a specific compound, N,N-dimethylformamide. They have learned that there are three ways to calculate energy using Material Studio: Forcite, Dmol3, and Minimizer functions. However, using Forcite and Minimizer gives a positive total energy for the compound, which is unusual as positive energy indicates instability. When using Dmol3, the energy is negative, but when the speaker tries to minimize the compound using Minimizer, the energy becomes positive again. The speaker is unsure why this would happen and is seeking advice on the best function for calculating energies and geometry optimization. They mention obtaining the compound's structure from the Cambridge Crystallog
  • #1
Vellaboy89
2
0
Hi. I am using Material Studio (MS) version 4.3 (yeah I know it's old but that's all I've got) and I have been trying to calculate this energy of a specific compound (N,N-dimethylformamide). I've learned that there are 3 ways on how to calculate energy using MS; Forcite, Dmol3 and Minimizer functions.

However, using Forcite and Minimizer gives me a positive total energy for the compound, which is kind of weird because a positive energy means that that the compound is unstable, am I right? So I tried using Dmol3, it gives me negative energy (yeay!), and afterwards I tried minimizing this same compound using Minimizer, then bamm, it becomes positive again.

My question is, why would this happen? Which function is actually better for calculating energies / geometry optimization? Or is there any chemistry-related explanations about all this?

Thanks.
 
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  • #2
FYI, I got the structure of the compound directly from Cambridge Crystallographic Database.
 
  • #3
I think you should be in the Chemistry forum. Material Studio is a powerful molecular modeling software, and pretty specialized. You may have a hard time getting much help even on this forum. Contact your Biovia (formerly Accelrys) office for technical assistance.
 

Related to Material Studio (geometry optimization)

1. What is Material Studio?

Material Studio is a software package used for molecular modeling and simulation. It is commonly used by scientists and researchers in the fields of chemistry, materials science, and nanotechnology to study the properties and behavior of materials at the molecular level.

2. What is geometry optimization in Material Studio?

Geometry optimization is a process in which the positions of atoms in a molecule or material are adjusted to find the most stable configuration or lowest energy state. This is important for accurately predicting the physical and chemical properties of materials and can be performed using various algorithms in Material Studio.

3. How does Material Studio perform geometry optimization?

Material Studio uses a variety of methods and algorithms, such as molecular mechanics, density functional theory, and semi-empirical methods, to perform geometry optimization. These methods use mathematical models and calculations to determine the most stable arrangement of atoms in a molecule or material.

4. What types of materials can be studied with geometry optimization in Material Studio?

Geometry optimization in Material Studio can be applied to a wide range of materials, including small molecules, polymers, crystals, and surfaces. It can also be used to study the behavior of materials under different environmental conditions, such as temperature, pressure, and electric fields.

5. What are the benefits of using geometry optimization in Material Studio?

Geometry optimization in Material Studio allows for the accurate prediction of material properties, such as energy, structure, and reactivity. This can save time and resources in the development and design of new materials for various applications, such as drug discovery, energy storage, and catalysis.

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