Is it fine to run geometry optimization on a trajectory file (.xtd) in material studio?

Othman Al Musaimi @Othman-Al-Musaimi

23 November 2017 0 971 Report

Badges
Science topic

More Othman Al Musaimi's questions See All

Are air moisture harvesting technologies effective in combating desertification?

Air moisture harvesting Air water collection devices

06 August 2024 5,473 2 View

Dirty and clean?

Hi everyone I need a file with a dirty and clean potato image

04 August 2024 7,199 4 View

Can anyone provide me with molecular docking softwares/ websites?

Molecular docking software/ websites?

02 August 2024 8,704 7 View

Can we patent a process flow diagram developed using a process simulator but no actual cases is carried out?

Can we patent a process flow diagram developed using a process simulator but no actual cases is carried out? For example consider a process for certain product manufacture where a new process flow...

31 July 2024 781 1 View

Gas chromatography RT detection?

I am working on algal extract to which gas chromatography (Not GC-MS) spectrum I want to discover. My question is can we identify specific compounds using retention time if I compared the RT with...

29 July 2024 8,034 4 View

PhD thesis topic?

I want to write a topic for my PhD thesis in hospitality (hotels), can u please suggest some variables

29 July 2024 9,058 3 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

Who wants opportunities for scientific cooperation?

Dear Colleagues, I hope this message finds you well. My name is Noor Al-Huda K. Hussein,and I am a researcher specializing in deep learning applications in genetic data analysis. I am currently...

18 July 2024 5,562 0 View

Who wants opportunities for scientific cooperation?

Dear Colleagues, I hope this message finds you well. My name is Noor Al-Huda K. Hussein, and I am a researcher specializing in deep learning applications in genetic data analysis. I am currently...

16 July 2024 3,981 6 View

How can I determine the percentage of cell viability of cells seeded in 96 well plate ?

I am currently testing the effect of bacterial filtrates on cancer cells , after seeding the cells I tested the bacterial filtrates against them , and got images of all 96 wells using inverted...

10 July 2024 7,145 2 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

AUX gas reading problem on QE with full MS and PRM method in one run?

Dear QE-users, In the method where full MS positive mode and PRM mode are used, we always get an incorrect auxiliary gas reading (41 instead of 25). This only happens in this method; other...

06 August 2024 4,953 0 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

People weight in Oaxaca Blinder Decomposition on R?

Hello guys! Do you have experience running a Oaxaca-Blinder decomposition on R applying person weights. How do you suggest doing it? I have a variable PERWT which gives more information on how...

04 August 2024 6,033 0 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

How to perform EEG source analysis on each trial of data separately?

Hello Everyone I have a question about structure for connectivity analysis on sources. My goal: preprocess and cut data into trials create headmodels, using template MRI file perform source...

30 July 2024 2,744 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

How to add Cr parameter in autodock?

When I run autogrid4 it says: autogrid4: ERROR: Unknown receptor type: "Cr" -- Add parameters for it to the parameter library first! Look forward to your reply.Thank you so much!

29 July 2024 488 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 4,227 2 View