Does geometry optimization needed for PUBCHEM available compounds?

16 November 2024 1 7K Report

Geometry optimization is very important but is it obligatory for PUBCHEM available compounds?

Geometry optimization isn't mandatory for PubChem compounds unless your research requires high precision calculations or specific conformational analysis.

1. Use PubChem structures directly for preliminary work

2. Optimize only when high accuracy is required

3. For large screenings, initial PubChem geometry is usually sufficient

Badges
Science topic

Similar topics
Statistics
Time Series

More Famim Ahmed's questions See All

I have get this error when i calculated the geometrical optimization for prco3, it takes 12 hours until gives this message in the outputfile?

Fatal error in MPI_Allreduce: Other MPI error, error stack: MPI_Allreduce(1628)......: MPI_Allreduce(sbuf=000002459254A180, rbuf=000002459F86A140, count=4851, MPI_DOUBLE_COMPLEX, MPI_SUM,...

09 August 2024 7,615 1 View

Why Do TDS and EC Increase with Larger Wastewater Volumes, While BOD and COD Decrease?

I have carried out MFC experiments on three different volumes, 50, 500 and 1000 mL of wastewater. Results after MFC treatment shows that TDS and EC are more in larger volumes of water i.e. TDS and...

09 August 2024 9,621 0 View

How to set the environment variable for incorporating the GD3 dispersion in G16 for performing calculations using the OPBE functional?

I have incorporated the dispersion effect for the OPBE functional by specifying the S6, SR6 and S8 parameters for GD3 in Gaussian G09 package. For this purpose, I have defined the environment...

05 August 2024 1,494 2 View

How prion can cause disease?

how is prion can cause disease

01 August 2024 250 1 View

Has anyone used Jump 2 before?

Jump 2 is the 1st app scientifically developed to measure your jump height.

31 July 2024 8,194 0 View

Help on understanding the implementation of Mori Tanaka method on MATLAB?

I am new to Micromechanics and having similar problem with understanding the implementation of the formula's. I would appreciate if anyone can guide me on how to go about getting a scalar value...

30 July 2024 969 0 View

I need a reliable source or an example supported by excel sheet to understand Fuzzy Vikor?

27 July 2024 5,916 1 View

What are the most PROBLEMS of HYBRID nanofluid in oil industry ?

explain your idea

23 July 2024 1,197 0 View

Can anybody provide me the Matlab code to plot the attached picture (Time-Frequency Domain), please?

Time-Frequency Domain

19 July 2024 8,031 2 View

"Hello, I am trying to find public datasets containing FTIR spectra of blood samples (both healthy and disease-related)?

These datasets will be used in the training of machine learning algorithms. Does anyone know any available data?"

17 July 2024 6,519 3 View

The use of data from PubChem for commercial purposes?

Hi, I'm curious to know if data on chemical compounds from PubChem, such as water solubility properties, can be used to train a machine learning model for commercial purposes. Will this infringe...

30 July 2024 8,707 1 View

How to Import Blade geometry from CAD file in ANSYS design modeler?

Hello. I have the geometry of a blade in CAD file (stp) and I want to prepare the blade for meshing with turboGrid. I must import this file into designModeler and then transfer to the...

27 July 2024 356 3 View

How can I use DFT-D3 correction ( Siesta version 5.0.1)?

Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...

27 July 2024 5,748 0 View

Flow through curved domains?

Hi everyone, I am working on a curved domain in which a ship is situated in the middle (geometry is given below). In my understanding the general fluid flow is parallel to the x axis from inlet to...

25 July 2024 9,058 4 View

Is it true that there is a physico-statistical meaning to the constant π other than circular geometry but the iron guardians of the SE deny it?

We assume that there is a physico-statistical meaning to the constant π other than circular geometry, but the iron guardians of the Schrödinger equation deny this. The iron guardians of the...

22 July 2024 4,285 9 View

How to import STL format into ANSYS APDL?

Hi everyone, I want to import an STL geometry (surface meshed with 2D meshes) into ANSYS APDL. After importing, I also want to mesh the structure with SOLID187 elements to convert it into a solid...

25 June 2024 4,286 4 View

A new interesting geometry problem. Can you find the measure of angle?

In the isosceles triangle ABC (AC=AB), the angle at the vertex is 20°. Point D is chosen on the side AB such that AD=BC. Find the measure of angle CDB.

23 June 2024 7,541 8 View

The problem at hand concerns the application of the "II Lagrange's formula". Would you like to try solving it?

In triangle ABC, the bisector AL₁ is drawn. Points O₁, O₂, O are the centers of the circles circumscribed around triangles ACL₁, ABL₁, ABC, respectively. The radii are denoted as R₁, R₂, R for...

12 June 2024 7,596 1 View

How to create solid45 elements to an existing cad geometry?

I imported an 3D cad geometry in ansys. Now I want to create the mesh with solid45 element in workbench. How to proceed?

05 June 2024 2,490 1 View

A new interesting problem. Would you like to try solving it?

Consider a circle of radius R with center O. Two other circles are internally tangent to this circle and intersect at points A and B. Find the sum of the radii of the other two circles, given...

29 May 2024 9,788 1 View