Mina Sedighi

7 Questions 3 Answers 0 Followers

Questions related from Mina Sedighi

Boundary condition for a combined system including crystal and amorphous structure?

Dear researchers, I want to perform a DFT simulation on a combined system including a crystal (MnO2) and an amorphous (water) structures. How can I apply boundary condition on it? Thank...

02 February 2019 4,215 1 View

Can anyone send me .CIF file of delta-MnO2?

Dear all, I am trying to find Crystallographic Information File (CIF) of delta-MnO2 but unfortunately I could not find that. Can anyone send me .CIF file of delta-MnO2? Regards, Mina

12 December 2018 3,129 3 View

How one can get pdb format of a molecule from X-ray diffraction?

Dear all, I need the pdb structure of porcine skin gelatin or collagen, but I coul not find it anywhere, even in PDB data bank. How can I extract PDB structure file of this material from XRD...

11 November 2018 9,357 4 View

How to assign atomic charge in PCFF or COMPASS force fields?

Dear all, I am using msi2lmp to build my lammps data file with PCFF force field. I have been confused about the atomic charge assigned by PCFF. Considering the concept of bond charge increment, I...

07 July 2018 9,869 0 View

How can I convert .lib to .off file format of MD force fields to use in material studio modules??

I am using sorption module of material studio software. This module can read .off format of force fields. I have a .lib force field file format of reaxff which needs to be converted to .OFF one....

02 February 2018 3,100 2 View

How can I apply periodic boundary condition in two of three dimensions in sorption or forcite of material studio?

I want to implement a sorption task with material studio. PBC in two dimensions of x and y is favorable. How can I perform this in material studio?

07 July 2017 6,156 0 View

What are the diferences between nanoparticle@MOF core shell structure and MOFs doped with nanoparticle?

Are they the same? or different?

12 December 2016 6,035 0 View