Is it possible to use GPU for Material Studio simulations on a local computer?

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How can I make TiO2 nanotubes for DFT studies?

There are plenty of papers on DFT simulations on TiO2 nanotubes. However, none of them elaborate properly regarding how to generate this nanotubes. I found this paper on Cif2tube software but...

04 June 2024 5,387 0 View

A citation adjacency matrix. Text mining or searching?

I want to make an adjacency matrix with citations. I want to make an index of 130 words and search 130 papers against the 130 words. Manually this is a long process. But I want to automate the...

11 May 2020 6,229 1 View

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

What is the prepared reference material that can be used in inductively coupled plasma optical emission spectrometry (ICP-OES) to measure REE and U ?

What is the prepared reference material that can be used in the ICPE-9820 Shimadzu Japan instrument, which employs inductively coupled plasma optical emission spectrometry (ICP-OES) to measure...

06 August 2024 1,896 1 View

How effective is the Citi Bloc standard basket in enhancing the accuracy and comparability of international construction cost assessments?

Citi BLOC Standard Basket Definitions: A standardized unit representing a fixed basket of construction materials, labor, and equipment costs priced in various cities. Purpose: To create a common...

04 August 2024 8,997 1 View

How can you draw a coordinate bond between a metal and donor atom in metal complexes, using discovery studio visulizer software?

Hello,, The metal complex ligand appears incomplete in the screen of the discovery studio visualizer

30 July 2024 3,354 1 View

Difficulty with permittivitt and Magnetic Permeability Calculations?

Difficulty with permittivitt and Magnetic Permeability Calculations Hello everyone, I have all the parameters related to the calculations of the permittivitty and magnetic permeability...

30 July 2024 5,206 1 View

How to prediction 2D to 3D aptamer?

Hello, I have a little problem. Well, right now I only have the DNA aptamer sequence. I went to see the 2D model form with DNA folding. After that, I used RNA Composer to simulate in 3D and used...

30 July 2024 6,794 0 View

May I know the exact Quartile of the journal- Advanced Engineering Materials (Wiley) for material science category?

In some data sources it has been grouped in Q1 and some shows it is Q2.

29 July 2024 4,226 2 View

How to use Desmond in HPC ?

Our department has recently acquired an HPC (High-Performance Computing) system, and I'm thrilled to take my molecular dynamics calculations to the next level using Desmond. I used to run my...

28 July 2024 6,553 1 View

Why in 2D image created by discovery studio 2021, the halogens appear as alkyl group?

In my molecule there is Chloro group at 2-position of phenyl ring, but in 2D image it appears as methyl showing no interaction.

28 July 2024 734 0 View

All math can be explained by iterator of code?

all math can be traversed by code? all math can be translate to code?

26 July 2024 9,530 0 View