Md. Rifat Hossain

10 Questions 9 Answers 0 Followers

Questions related from Md. Rifat Hossain

How to create a shell model of human anatomical part from a given geometry?

I have geometry file of pelvis and sacrum bone. I need to create cortical bone shell over this model with 2mm thickness. Then I will manipulate the geometry by making holes into the the two bones...

30 November 2023 5,021 1 View

How to assemble two different parts in FEBio?

I have the geometry of two separate objects. One is a pelvis sacrum, another is a srew. For my task, I have to put the screw inside a predescibed hole on the pelvis. I did the meshing part in...

20 October 2023 8,791 8 View

How to apply shock-front absorbing boundary condition in LAMMPS?

I am preparing to conduct shock simulation for an energetic material in LAMMPS with the help of a classical forcefield. How can I apply shock absorbing boundary condition so that that I can gather...

16 January 2023 4,474 1 View

How to calculate Isothermal compressibility, coefficient of thermal expansion in lammps?

I am working with an energetic material. using a classical forcefield how can I calculate isothermal compressibility by volume fluctuation formula, and coefficient of thermal expansion by the...

20 October 2022 7,279 4 View

What is the approach for finding intermolecular Buckingham potential for a large molecule?

I have learned the process to scan interatomic potential in small system consisting two atom, and fitting the Buckingham pair potential Between the two atoms? However, what should be done to scan...

06 September 2022 7,603 0 View

What is the best combining rule for Buckingham potential?

I am trying to develop force field parameters for an energetic materials. For vander walls force I have chosen Buckingham potential. What combining rule should I use for cross-term (heteroatom)...

29 August 2022 8,398 2 View

How to derive ab initio potential in Orca?

In Orca we can do the relaxed or unrelaxed scanning of any particular internal coordinates (bonds, angled, dihedral). But in output after the optimization we get the energy of the total system....

20 August 2022 1,399 3 View

What are the free available forcefield parameter fitting softwares?

Hello everyone. What are the free available forcefield fitting softwares/tools, which go along well with ORCA? I have done the quantum level calculations with Orca, now I need to fit the...

27 July 2022 2,246 3 View

How to set up thb parameter in input file, while using reaxx force field?

I am using reaxx forcefield for an energetic material. I am applying the parameters from reax.ff.lg directory and want to set up thb cutoff value 0.01. How should I include that in the input...

07 June 2022 9,870 2 View

What is the solution of lammps error, "Must redefine kspace style after changing to triclinic box" ?

Hello everyone, My lammps input script is as following : units real variable cfac equal 1.01325e-4 variable cunits string GPa atom_style full boundary p p p pair_style lj/cut/coul/cut...

21 March 2022 3,245 2 View