Hi I am a new user. I would like to perform vdw-DFT calculations for for my systems. However, I am facing the problem that I cannot generate the kernels in QE. Anyone has any idea how I may do it. I have the compiled version of 5.2.0?
HI you can generate this table by executing the comment
generate_vdw_kernel_table.x
we have done this for an older version 5.1.0
Dear all, I have replaced one water molecule in the solvent with a Cl atom using genion. My syntax is as follows: gmx_mpi genion -s ions.tpr -o solvate.gro -p topol.top -pname NA -nn 1 -nname CL ...
06 July 2018 3,248 0 View
Dear all, I am trying to equilibrate a MnO2 surface (not cluster periodic). After the NVT run, I see that the surface is deformed. I was wondering what else can I add in my nvt.mdp to not...
07 August 2017 536 4 View
Hello all, I am a relatively new user of gromacs. Hence, I am encountering some problem. I am studying few drug molecules onto a metal oxide surface. I would like to constrain the Ramachandran...
06 July 2017 2,442 0 View
How can I do single atom calculation for a metal atom in quantum espresso?
05 June 2016 1,930 2 View
Hello all! I am interested to know how can I compute the IR freq at room temperature. I have already computed the data with DFPT using the phonon calculations. I assume it is for 0K...
06 July 2015 3,785 2 View
Can anyone explain this method? Especially the last statement where it says only at 1.5 to 2.5mins was the MS/MS connected to the UPLC. How is that possible, is it a feature in this specific...
11 August 2024 8,141 3 View
Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...
07 August 2024 269 3 View
Hello What should be done to separate and identify organic acids in HPC when their RetTime is the same?Like oxalic acid with Propanoic Acid.or acids that have a very close RetTime.
07 August 2024 8,782 3 View
Mobile apps can be a powerful tool for enhancing academic performance, how can we use mobile apps for improving academic performance
04 August 2024 9,492 0 View
Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...
04 August 2024 8,894 1 View
Hi everyone, I'd like to better separate two close peaks coming from a bioconversion sample, I'm currently using a C18 KromaPhase 4,6mm Ø.I. SCHARLAU, particle size (µm): 10, pore size (Å): 100,...
30 July 2024 435 3 View
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
Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...
27 July 2024 5,748 0 View
AGILENT HPLC 1100 SERIES operation assistance needed.
25 July 2024 10,045 2 View
Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...
25 July 2024 3,364 5 View