30 votes

Which Linux distribution is best for Matter Modeling?

There isn't a silver bullet for this, so in my humble opinion there isn't a "best" Linux distribution for this. Just as Kali is not "the best" for security and Scientific Linux is also not advertised ...
Ivan's user avatar
  • 879
18 votes

Which Linux distribution is best for Matter Modeling?

Ubuntu For your workstation or laptop the best linux distribution is Ubuntu. Many of the recommendations here, like CentOS, are great for servers, but you might also have a laptop or desktop computer ...
taciteloquence's user avatar
18 votes
Accepted

Which Linux distribution is best for Matter Modeling?

Fedora Susi Lehtola's answer makes some good points, and I will elaborate on two of them: The Linux distributions mentioned in your question, which cater to specific communities (e.g. Scientific ...
Nike Dattani - No Free Time's user avatar
16 votes

How should I organize and keep track of a huge number of calculations systematically?

Several computational workflow managers try to address exactly this problem in materials modeling. Besides helping orchestrating complex simulation workflows, they keep track of all the simulations (...
Kevin Jablonka's user avatar
16 votes

Which Linux distribution is best for Matter Modeling?

Scientific Linux is a rebuild of Red Hat Enterprise Linux. It started out before the CentOS project really took off. Nowadays CentOS is officially supported by Red Hat, but Scientific Linux still ...
Susi Lehtola's user avatar
  • 19.1k
15 votes

Which Linux distribution is best for Matter Modeling?

CAELinux (to simulate continuous material) CAELinux's official page states: Based on the open-source CAD/CAM software such as Freecad, LibreCAD, PyCAM and Slic3r and CAE softwares like Salomé, ...
Camps's user avatar
  • 23.3k
13 votes

Which Linux distribution is best for Matter Modeling?

Quantum Mobile Virtual Machine Disclaimer: Not exactly a Linux Distibution but a Virtual Machine (VM) Quantum Mobile is a virtual machine for computational materials science.The VM is based on Ubuntu ...
Thomas's user avatar
  • 9,092
11 votes
Accepted

Suggestions on personal computers for matter modeling

If you have the ability to setup a way through which you can access university resources remotely such as RDP, Teamviewer or Anydesk, that would probably be the best option. You can buy whatever the ...
PBH's user avatar
  • 2,653
10 votes

How should I organize and keep track of a huge number of calculations systematically?

The answer by Kevin Jablonka is much more specific to matter modeling, but I wanted to point out that the screenshot example from Medea-VASP shown in the question, can be imitated almost exactly with ...
Nike Dattani - No Free Time's user avatar
10 votes
Accepted

Simulated STM Image with Quantum-ESPRESSO's pp.x

A minimal input file For simulated STM, you can use pp.x. A minimal input file might look like this: ...
Abdul Muhaymin's user avatar
10 votes

Which Linux distribution is best for Matter Modeling?

VigyaanCD As a historic note, I found an example of a effort in this direction, in the past. A modified KNOPPIX targeted at molecular modeling with Gamess-US. It was called the VigyaanCD. ...
ksousa's user avatar
  • 4,108
7 votes
Accepted

Are there other custom chemistry programming languages besides SVL?

SIAL (ACES III) Implementing high-level quantum chemistry methods efficiently in parallel becomes extremely complicated due to the large number of tensors that need to be distributed. In the ACES III ...
Susi Lehtola's user avatar
  • 19.1k
7 votes

Which Linux distribution is best for Matter Modeling?

OpenSUSE It is oriented both to desktop and to servers. It has a large collection of software repositories for scientific computing in general (you can have all of GCC 7, 9, 10, 11 at the same time, ...
Vladimir F Героям слава's user avatar
7 votes

Which Linux distribution is best for Matter Modeling?

Clear Linux I think that if you need performance Clear Linux is the best choice. It's a distribution created by Intel but give also the best performance also with PC with AMD CPU respect to other ...
NickZ's user avatar
  • 1,479
7 votes

Suggestions on personal computers for matter modeling

From your lines I assume you start studying chemistry/physics/materials science, and you want to select a computer for performing such computations as well as writing lab reports. Please correct me ...
Buttonwood's user avatar
  • 1,579
7 votes

Suggestions on personal computers for matter modeling

There are already some good answers, but I thought it might be nice to a have a brief answer: It depends on what you're doing. But you probably just want a very cheap, light laptop. I have a $400 12....
WaterMolecule's user avatar
6 votes

Suggestions on personal computers for matter modeling

I totally agree that having a decent personal machine is of utmost importance for a matter modeling researcher, but this doesn't mean you have to buy a very expensive and/or powerful laptop, ...
Nike Dattani - No Free Time's user avatar
5 votes

How to maintain constant liquid density during AIMD with NPT ensembe?

In an AIMD simulation the system size will be very small, so a constant pressure ensemble will entail relatively large volume fluctuations. You should stick to a constant volume simulation unless you ...
Shern Ren Tee's user avatar
5 votes

Suggestions on personal computers for matter modeling

You want as much computing power and the fastest RAM you can get and afford. Of course power grows only logarithmically with price; focus on your needs right now and not in three years when you are ...
Peter - Reinstate Monica's user avatar

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