I also have the wannier90_hr.dat file for the same band structure. Can someone help me with suggestions about how to proceed.
I am trying to run a md stimulation in gromacs for HDAC2 inhibitor and ligand. The protein is metalo protein, contain a Zn atom. Now I am facing problem whille running the nvt.mdp file. I have...
27 June 2024 9,751 4 View
#AntennaTheory
12 June 2024 5,935 5 View
if MCF7 is injected into mice, will cancer develop?
06 June 2024 9,416 2 View
Please give some insight on this
06 June 2024 2,016 2 View
I have come across literature that RAW 264.7 are M1 biased, do they express CD86 without LPS/ IFN stimulation?
27 May 2024 6,359 1 View
I have done the hydrothermal synthesis now want to compare with electrodeposition technique.
12 April 2024 5,679 2 View
I am synthesizing Copper Telluride with and without CTAB. I usually take out my hydrothermal bomb after 24/36/48 hr from the 145'C oven. Then, I keep it under the fume hood to get it in room temp....
29 March 2024 1,076 2 View
I have put the litter bags in the field and collected the samples after one-year decomposition. In the process of paper submission, the reviewer pointed out that it was inappropriate to discuss...
06 March 2024 4,288 1 View
Hi all, I would like to calculate the partial correlation coefficients (PCC) and Matlab provides the function of `partialcorr`. However, there is no way to set a confidence interval in Matlab,...
05 February 2024 5,983 2 View
I have three transition states corresponding to a catalytic cycle, and there are 3 non-bonding interactions involved in them. Are there any tools available in Gaussian 16 that could quantify the...
16 January 2024 7,464 3 View
Hi, Recently I was running VASP to calculate the spontaneous polarization of my alloy structure. I followed the instructions in this PDF wrote by Dr. Nabin (Nabaraj) Pokhrel, below is my INCAR...
07 August 2024 486 5 View
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
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
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
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
Dear Researchers Kindly share JCPDS 65-7246 file Thanks in advance
04 August 2024 5,613 1 View
Hi everyone I need a file with a dirty and clean potato image
04 August 2024 7,199 4 View
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 Hello everyone, I have all the parameters related to the calculations of the permittivitty and magnetic permeability...
30 July 2024 5,206 1 View
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