How can I extract data from the output files of VASP-6.3 (vasprun.xml)?

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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

How to do calculation of Louvain methods calculation for excel sheet and and is there any software available?

The Louvain method – named after the University of Louvain where Blondel et al. developed the algorithm – finds communities by optimizing modularity locally for every node’s neighborhood, then...

23 July 2024 6,659 0 View

Getting this error : gmx_mpi': corrupted size vs. prev_size: 0x0000000001d1b320 ***?

i am using the trjconv command in gromacs gmx_mpi -debug trjconv -s md.gro -f md.xtc -o utr.xtc -fit rot+trans and after few steps i got the error gmx_mpi': corrupted size vs. prev_size:...

17 July 2024 6,216 1 View

What is information diffusion in the social network?How a message got viral in social network?

Please give answer. Also explain mathematical equations behind this.

22 June 2024 6,869 2 View

Is there any drugs or natural ingrdients with similar mechanism like that of low dose Amisulpride?

Is there any approved drugs or natural ingredients with similar mechanism like that of low dose Amisulpride. Is there any specific dose or borderline dose reported at which amisulpride is both...

02 June 2024 5,586 0 View

Is there any way to separate sodium sulfate with water without adding heat to the solution?

20 May 2024 3,239 1 View

What is the physical significance of critical exponents( Beta, Gamma, and Dealta) at the Curie transition region?

06 May 2024 5,236 0 View

How to get dataset in social network analysis for decision making?

Decision is an important concept in social network. If any one have website link , please give link.

03 May 2024 4,367 1 View

WARNING: FENE bond too long: 1 7 8 32968539.141547877 (src/MOLECULE/bond_fene.cpp:83) ERROR on proc 0: Bad FENE bond (src/MOLECULE/bond_fene.cpp:85)?

# Polymer chain simulation with FENE and LJ potential in NVT ensemble # Initialization units lj # Use LJ units atom_style bond # Atoms and bonds boundary p p...

16 April 2024 5,828 0 View

Bond broken in fene potential?

i simulating a single chain polymer with 10 particle with fene and lj but if i increase the no of particle my bonds are being broken . im using parameters as below 20 50000.0 0.1 1000.0 1.0...

15 April 2024 2,748 0 View

Strugglling with m6A dot blot any suugesstion ?

I have been doing the m6A dot blot for a while with no improvement, I am extracting the RNA, and I can see the dots although the three biological replicas give a different reading on the memberan...

10 August 2024 8,539 5 View

How can I use the cif data obtained from rietveld refinement extracted via gsas2, for microstructural analysis using ETEX software?

09 August 2024 7,718 0 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

The aqueous fraction of the hydroethanolic extract is showing the presence of palmitic acid. What is the mechanism responsible ?

Palmitic acid presence in aqueous fraction

05 August 2024 8,624 4 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

Which solvent is better to dissolve with secondary metabolites extracted from fungi?

I work on MCF7 cell cell for anticaner purpose and I wa to do drug preperation the drug ( secondary metabolites extracted from Aspergillus) My question which solvent is better with these secodary...

03 August 2024 4,725 2 View

Zihan Yan

Hi Manoj,

VASPKIT can help you! It's a free and user-friendly interface for VASP code. The only thing you need to do is cite the relevant article.

https://vaspkit.com/

Article VASPKIT: A user-friendly interface facilitating high-through...

Best,

Zihan

Manoj Wijesingha

Thank you so much Yan, and appreciate your supporting information.