VASP: Please share a OUTCAR file of a relaxed structure so that I could get an idea of forces acting on atoms in that?

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How to select target material for X-Ray generation?

Generally, the target material is Mo, Co, Cu, Fe, Cr, etc, so on what basis should we choose this material?

31 July 2024 5,824 0 View

Dengue in Southern states in India?

There is rapid surge of dengue cases in Southern parts of India. However there are no cases till now in the setting I work in Northern India. Besides dengue surveillance and local preventive...

14 July 2024 2,935 2 View

What is the scaling factor for DFT/B3LYP/6-311++g(d,p) level of theory for optimization and frequency analysis?

I have read some papers but i didn't get proper answers. In some cases, my level of theory is not exactly written. I will be very gladfull for any recommendation

10 June 2024 9,929 1 View

Why did the color of the liquid electrolyte become Yellowish instead of a colorless solution?

I am using the liquid electrolyte EC:DMMP(50:50 wt%) mixed upto 1M LiTFS. Usually, the electrolyte obtained was colorless ...but the Last two times, it gave a yellowish color. Why?

01 June 2024 8,355 1 View

How to run DFT calculation using Gaussian 09 in a GPU, window?

I have intel iris xe graphic card. i want to run dft calculation in gaussian using a gpu. what are the necessary modifications to the input file? my input file read like...

21 May 2024 3,402 6 View

Water Surveillance in field setting ?

If we get a unsatisfactory water report from water supply from a locality? What preventive measures should be taken in already scarce water situation?

27 April 2024 851 0 View

How to calculate exact 75% germination time using formula?

I have collected data from the field in consecutive days. I have those data in excel how can i calculate the exact day of 75% seed germination using any formula.

17 April 2024 1,077 3 View

RO water and loss of minerals?

We are witnessing silent epidemic of Vitamin D deficiency in India. Any solution to problem of RO water and loss of minerals?

10 April 2024 4,716 0 View

Rising number of mumps cases in India?

We are witnessing rising incidence of mumps . Adults are also getting complicated mumps in form of orchitis. Any reasons to explain?

07 April 2024 8,983 0 View

CHARMM was terminated abnormally?

while trying to generate CGenFF topology for Ligand after extracting from docked file, i got error which i'm showing as a picture. What could be the possible reason and how will i rectify it for...

26 March 2024 2,491 3 View

How do I replace a file with a more recent version of a paper that was uploaded to ResearchGate?

The paper in question is "Interpolation of Nitrogen Fertilizer Use in Canada from Fertilizer Use Surveys". This paper was very recently published by Agronomy (MDPI). Agronomy has, in the last day...

07 August 2024 9,934 3 View

How to solve g_mmpbsa error?

Program: g_mmpbsa, version 2024.1 Source file: extrn_apbs.cxx (line 152) Fatal error: Failed to execute command: $APBS pybYcUWA.in --output-file=pybYcUW.out

07 August 2024 6,066 0 View

How do you delete a duplicate pdf for the same paper on ResearchGate?

The first pdf file I uploaded had an error. So I uploaded an updated, corrected pdf of that paper with a different pdf name. I dpon't want the old copy to be download or read.

07 August 2024 9,508 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

JCPDS 65-7246 file please?

Dear Researchers Kindly share JCPDS 65-7246 file Thanks in advance

04 August 2024 5,613 1 View

Dirty and clean?

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

04 August 2024 7,199 4 View

How to change the version of the article full-text pdf file?

How to change the displayed full article text to its corrected version? In the file on the page of the journal where I published the article, there was an error in the text, the table is...

30 July 2024 3,229 2 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 do pca analysis of c-alpha atom of the protein?

i m interested in pca analysis of c-alpha atoms in gromacs for that i used the following gmx_mpi covar -s mdca.tpr -f mdca.xtc -o eigenvalca.xvg -v eigenvecca.trr -av average.pdb -n index.ndx but...

30 July 2024 1,607 1 View

CAD File of human's & rat's respiratory airways ?

Dear all, I am working on particle deposition in human's & rat's respiratory airways using CFD and I am looking for the 3D CAD file for my simulations (STEP or IGES format). If somone has such...

29 July 2024 1,092 2 View