New answers tagged

2 votes
Accepted

Options for automated Q-Chem input file generation

Thanks for everyone's help! I ended up just writing my own script to iterate through each .xyz and write a Q-Chem .inp. The main issue with just reading in directly from the file name was that I am ...
frobenius's user avatar
  • 133
5 votes

How to add atom attribute molecule for each layer in LAMMPS?

I accepted Andrey Poletayev's answer and upvoted it because it gives me the right direction, although it needs to be corrected (see my comment). However, I couldn't do it with the python package ASE, ...
Vladislav Gladkikh's user avatar
4 votes
Accepted

How to add atom attribute molecule for each layer in LAMMPS?

The 'molecule' identifier will need be a separate column field for each atom. In your case, each layer will count for one molecule. So layer 1 will have a 1 in that column and so on. From the ...
Andrey Poletayev's user avatar
2 votes

Options for automated Q-Chem input file generation

You don't need to write a script to generate a bunch of Q-chem input files. Alternatively, Q-chem has an option READ to read external .xyz file in the ...
High Performance Rangsiman's user avatar

Top 50 recent answers are included