Questions tagged [apple-operating-system]

Questions related to macOS / iOS.

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4 votes
0 answers

How to install a package on MacOs?

I have installed LAMMPS on my mac-pro (OS Monetery), using the following link: so first I installed homebrew and then lammps. I need to install DPD-REACT ...
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6 votes
0 answers

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-...
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8 votes
2 answers

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: <...
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10 votes
4 answers

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 ...
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  • 373
12 votes
1 answer

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 ...
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18 votes
1 answer

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&...
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