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Questions tagged [software-input-file-request]

Questions requesting for an input file or part of an input file in order to do a certain thing in a specific software.

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16 votes
2 answers
2k views

How to start with the optical properties of 2D materials with the VASP code?

I hope you are doing well. I am new to VASP, and my project is "Optical properties of 2D materials on VASP" but I have no idea how to run a simple calculation with VASP. I will be very ...
Haris's user avatar
  • 229
8 votes
2 answers
1k views

How do I build and run a simulation of water molecules in NAMD?

So, I have started to learn NAMD because I need that for a project I will be doing in the next couple of months. I have some prior experience of MD with gromacs. I thought that since NAMD has a GUI ...
S R Maiti's user avatar
  • 7,021
3 votes
0 answers
826 views

What input setting in Quantum ESPRESSO will allow me to calculate the free energy of a solid? [closed]

I understand that it's possible to calculate the Gibbs free energy of a system ab initio, see for example: How can we calculate the Gibbs free energy from first principles? I'm wondering how I can do ...
Paulie Bao's user avatar
  • 3,973