Questions tagged [apple-operating-system]

Questions related to macOS / iOS.

Filter by
Sorted by
Tagged with
4 votes
0 answers
31 views

How to install a package on MacOs?

I have installed LAMMPS on my mac-pro (OS Monetery), using the following link: https://docs.lammps.org/Install_mac.html so first I installed homebrew and then lammps. I need to install DPD-REACT ...
user avatar
6 votes
0 answers
114 views

LAMMPS fix print function [closed]

First of all, I'm very new to LAMMPS so I'm sorry if my question is trivial. I'm trying to model a gas of atoms that float in a square box, they obey an NVE integration and only feel a shifted Lennard-...
user avatar
8 votes
2 answers
848 views

Installing Quantum Espresso on an Apple M1 processor possible?

I'm attempting to make QEspresso's pw program on a new 2021 MacBook Air, which has an M1 processor. While ./configure does not throw any errors, running 'make pw' fails with the following output: <...
user avatar
10 votes
4 answers
401 views

Generating SIESTA FDF File from xyz or vasp?

I was using SIESTA, and just learning the program in general, however, was having trouble finding a suitable way to automatically generate FDF files, I understand this can be done manually, and have ...
user avatar
  • 373
12 votes
1 answer
308 views

Is there a software that can calculate collision cross-sections involving molecules with several atoms?

What software currently can be accessibly used to calculate collision cross section using the geometries obtained from DFT? In my case, Q-Chem is used for geometry optimization. The goal is to compute ...
user avatar
18 votes
1 answer
316 views

How to set up a local server for iQmol on macOS?

I'm trying to set up iQmol as a tool to submit calculations to Q-Chem on our lab machines to make access to it easier for OChem students. Unfortunately, it is not working properly "from the box&...
user avatar