please suggest me some package which does this type of calculation. Suppose i want to find out the LJ parameter for a cluster of atoms, how it can be done by quantum calculation ?
Suppose, I have to assign bonded parameters like streching, bending, dihedral for a periodic system like metal organic framework. I used topotool plugin present in VMD but it does not take account...
10 November 2016 2,613 7 View
I am having problem with ewald sum energy calculation part. I have written the code and validated it with NIST data for total coulomb potential, it is matching well. But when i am trying to...
01 February 2016 8,932 2 View
i have only co-ordinates file of the structure. so i want to know more information about my structure like dihedral angle. how it can be done ?
11 December 2014 5,140 1 View
I have cut the amorphous model into cylindrical pores and thereafter I have saturated all the dangling bonds with hydrogen and -OH groups. Now I have to optimize the geometry of the structure. How...
11 December 2014 578 4 View
When I am giving rotational move or translational move to the C02 molecule. During this move one of the atom of CO2 goes out of the simulation box. How should I take care of these types of problems.
10 November 2014 6,741 8 View
I am working in the field of adsorption and using GCMC simulation technique.
08 September 2014 3,427 3 View
If we map as a continuous motion an ionising electron (beginning its journey at n=1) in an H atom, a specific hyperbolic spiral appears (see animation). When we solve this spiral formula, we find...
07 August 2024 5,343 2 View
The stability of the Solar System is a complex subject that blends the classical framework of Newtonian mechanics with the modern insights provided by General Relativity (GR). Understanding this...
07 August 2024 2,569 1 View
I have face this problem anyone help me how to solve this issue ?which is below Fatal error: There are inconsistent shifts over periodic boundaries in a molecule type consisting of 78 atoms. The...
07 August 2024 2,598 1 View
Hi all, my experimental XPS results shown that my C3N5 sample consists of N-H bond, hence in this case I should incorporate the N-H bond into my DFT modelling. However, I do notice several papers...
07 August 2024 8,414 2 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
If from a geometric perspective the non-halogens, non-noble gases have more empty spots in their valence shell, and the filling/exiting of any of the empty spots in the shell constitutes a...
03 August 2024 4,787 2 View
If you think of electrons with spin as bar magnets, you know bar magnets of opposite polarity as long as they're not occupying the same spatial location don't cancel out each other's magnetic...
03 August 2024 3,927 2 View
Hello,, The metal complex ligand appears incomplete in the screen of the discovery studio visualizer
30 July 2024 3,354 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
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