Kishant Kumar

7 Questions 11 Answers 0 Followers

Questions related from Kishant Kumar

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...

11 November 2016 2,584 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...

02 February 2016 8,886 2 View

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

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 ?

11 November 2015 2,943 0 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 ?

12 December 2014 5,096 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...

12 December 2014 541 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.

11 November 2014 6,682 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.

09 September 2014 3,369 3 View