Bahareh Bamdad

6 Questions 15 Answers 0 Followers

Questions related from Bahareh Bamdad

Can I get reliable results if I keep a structure rigid in MD simulation?

Dear all, I'd like to run some molecular dynamics simulations on a system that includes a metal organic framework (MOF) and a protein. Can I get reliable results if I keep the MOF rigid during...

18 May 2023 8,718 0 View

If the lowest unoccupied orbital is considered in organic photovoltaic solar cell?

Dear people, I am confused about LUMO orbitals in photovoltaic solar cells. According to the literature, Voc (open circuit voltage) is related to the HOMO orbital of donor and LUMO orbital of...

17 August 2020 1,612 4 View

How to sure that a optimized structure is traped in a global potential well not in the local one for large systems?

Dear people, I have optimized a dimer (each monomer contains about 50 to 60 atoms) structure in its equilibrium distances (I have done a rigid scan to find the equilibrium distance between...

06 August 2020 7,762 1 View

How to do EEG classification for different subjects?

Dear people, I am a newbie in EEG signal processing and classification. I have recorded EEG signal for some subjects. By far, I have done pre-processing and artifact elimination, feature...

30 June 2020 588 2 View

How to calculate the Jsc for solar cell?

Dear all, I need to calculate the amount of Jsc for solar cell using quantum mechanics approach. As the Jsc is the integration of the Air mass spectrum, is it possible to calculate it according...

01 December 2019 5,504 2 View

Binding energy calculation using gmx_MMPBSA

Dear all, I need to calculate binding energy calculation between a protein and a mof using gmx_MMPBSA. I have used Gromacs software to perform the following MD simulation steps: 1. I manually...

01 January 1970 4,457 2 View