Mohammad Khodadadi-moghaddam

4 Questions 17 Answers 0 Followers

Questions related from Mohammad Khodadadi-moghaddam

Which force filed is suitable for pyrite (FeS2) MD simulation?

I would like to run a MD simulation on pyrite. Which force field is suitable for this simulation?

04 April 2015 4,618 4 View

What are the force field coefficients needed for MD simulation of PNA?

I want to simulate the PNA molecule with Lammps. I made the input file for Lammps with the GaussView program and a homemade MATLAB script, but I do not have the force field coefficients (for...

10 October 2014 1,003 8 View

Is MD simulation valid at low temperatures?

Is MD simulation valid at low temperatures (e.g. 93K)? Or do quantum effects make this type of simulation invalid?

10 October 2014 2,134 17 View

How can I minimize the pressure fluctuation in constant NPT time integration calculation in MD simulation with LAMMPS?

My initial and final pressures are 1.45 atm but the pressure fluctuates from approximately -3200 to +1500 atm! What is my fault? My fix command is: fix NPT all npt temp 93.7 93.7 50 iso 1.45 1.45...

09 September 2014 5,125 18 View