Atefeh Arefi

4 Questions 2 Answers 0 Followers

Questions related from Atefeh Arefi

Unconventional absorption energy obtained?

Hello everyone I am looking to calculate the adsorption energy between the amino acid glycine and nanotube. I have shared the executable files of the total energy in the output files. The...

29 May 2025 3,750 2 View

How are the settings of dftd in the OPEN MX CODE?

Hello everyone I would like to use your experiences regarding the settings dftD of the input file. Is the selection dependent on the type of structure?dftD2 or dftD3 Is there a connection between...

01 January 1970 5,562 0 View

Error creating nanotube PSF file in NAMD

Hello to all NAMD users I want to examine a bio molecule in the vicinity of a nanotube. I am getting this error when trying to create a nanotube psf file.I have attached the error. Could you...

01 January 1970 8,616 0 View

How to incorporate DFT-D3 (BJ) corrections in openmx?

BJ stands for Becke-Johnson.Please guide me on how to use this correction correctly?

01 January 1970 2,826 0 View