Seyed Oveis Mirabootalebi

4 Questions 3 Answers 0 Followers

Questions related from Seyed Oveis Mirabootalebi

How to extract "Angle distribution" and number of "SP hybridization" in a trajectory output file (pdb/xsd)?

Hello everyone I did my molecular dynamic simulation by Materials Studio. I cannot extract some properties from my output including "Angle distribution" "pore size distribution" the number of "SP...

29 May 2021 4,205 0 View

How to execute dump.dcd file by VMD?

Hello, After my simulation, I created psf file and I used : vmd dump.dcd myfile.psf in TK console. But it doesn't work, and it hangs. What is the problem and is there another way to execute the...

24 April 2021 8,340 3 View

How I must write "pair_coeff" arguments for lcbop or tersoff in LAMMPS?

Hello everyone My system only contains carbon, so I used the lcbop potential: pair_style lcbop pair_coeff * * C.lcbop C But due to a problem with the pair_coeff argument, the program does not...

06 March 2021 8,466 3 View

How can pressure commands be applied randomly in Lamps?

Hello everyone. I wrote a program in Lammps that applies pressure on three axes separately. Since in reality the pressure is applied randomly on each of the three axes; How do I write the program...

30 December 2020 7,236 1 View