How can we get the parameter for LJ potential from first principle of quantum mechanics?

11 November 2015 0 3K Report

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 ?

Badges
Science topic

More Kishant Kumar's questions See All

Facing problem in forcefield parameter assignment for periodic system?

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 2,515 7 View

Can anyone explain the algorithm for the calculation of change in energy by Ewald sum method?

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 8,819 2 View

How to get dihedral angles of the structure from XYZ cordinate file ?

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 5,022 1 View

Where can I get the dihedral and other information of our structure for geometrical optimization of our amorphous silica model?

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 484 4 View

If one part of a molecule goes out of simulation box, then how should I implement periodic boundary condition ?

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 6,549 8 View

When a triclinic box is used for simulation then what will be the boundary condition and how i should generate particle in this type of box?

I am working in the field of adsorption and using GCMC simulation technique.

08 September 2014 3,293 3 View

How to analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 View

Why are the velocities so high in my Boussinesq approximation Fluent simulation?

Hello, I have a mechanism where air rises due to convective flows. In this simulation, nothing is driving the air except this. I understand that the Boussinesq approximation only works for small...

02 March 2021 4,910 3 View

What is the characteristic length to determine the Reynolds number for the scattered turbulent fluid flow?

Dear all, I just saw this example in FB on the difference between laminar flow and turbulent flow. The flow from a pipe hits the sink and scattered. The flow from the pipe is characterized as...

02 March 2021 1,999 5 View

Why almost every element would be metallized in sufficiently high pressure and low temperature?

(This statement is from wikipedia, BTW). What is so special about metallic bond that is limiting high-P low-T state of a matter (as long as individual atoms exist, not white dwarf of neutron star...

02 March 2021 3,309 2 View

How Relativistic effects is one reason for lanthanide contraction?

The Lanthanide contraction which is the decrease in ionic radii of the elements in the lanthanide series from atomic number 57, lanthanum, to 71, lutetium, is due to poor shielding of the 4f...

01 March 2021 2,272 4 View

Is there a deep reason for using the squared modulus of the wave function as the probability density of the existence of the particle?

I think we were all surprised at the first time we got to know quantum mechanics that the squared modulus of the wave function is the probability density of the existence of the particle? The role...

28 February 2021 6,282 9 View

How to evaluate unsupervised clustering metrics when some elements do not have a cluster label in the result?

I run algorithms like HDBSCAN and MeanShift, and compare them with K-means and GaussianMixture. The first two algorithms do not return cluster labels for some elements in the dataset. My question...

27 February 2021 428 3 View

How does GROMACS calculate the average structure of proteins?

I want to get a average structure from a pdb file containing multiple models. I used the command below: gmx cluster -f input.pdb -s topol.tpr -cutoff 20 -method gromos -av GROMACS...

25 February 2021 6,314 1 View

How do you mesh a thin solid in Fluent?

Hello, I have used the shell function on SpaceClaim to create thin solids for the model I am studying. These are contained within an enclosure for my study. I chose this approach as it avoids the...

24 February 2021 8,856 3 View

No streamlines present in a small region inside a flow. This means exactly what?

No streamlines present means whether the flow is getting obstructed there and the velocity inside the region is zero? Or else, the fluid is trapped inside that region with a nonzero velocity?...

22 February 2021 5,249 10 View