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 ...
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25
votes
What is a good replacement for Gaussian?
ORCA
Official website: https://orcaforum.kofo.mpg.de/app.php/portal
What is ORCA?
ORCA is a general-purpose quantum chemistry program package that features virtually all modern electronic structure ...
- 14.8k
24
votes
What is a good replacement for Gaussian?
OpenMOLCAS
MOLCAS is now in it's 5th decade! The first version was written in the 1980s by the group of Bjorn Roos, one of history's giants in quantum chemistry. It can do many of the things most ...
- 33.1k
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 ...
- 6,569
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 ...
- 33.1k
18
votes
Accepted
What are some servers that are able to host and share our research data?
First, there are general-use repositories that are not specific to materials modeling.
Zenodo. Like several other approaches, each project gets a permanent DOI associated with it, and new versions ...
- 7,241
17
votes
Accepted
Since MKL is not optimized for AMD hardware, should I use a math library specific to AMD, or would an open-source one be just as good?
OpenBLAS is a free, open-source BLAS library that has fast support for even recent processors. (It is based on the earlier, famous GotoBLAS library which became obsolete years ago.) OpenBLAS is also ...
- 17.6k
17
votes
Accepted
How can I create a .CIF file from x-ray diffraction data in a paper, for compound not found in crystallographic database
You can use the free software VESTA for creating a new structure by following steps
From the file menu choose New structure
Go to Unit cell panel and choose the space group of the structure
Enter ...
- 8,802
17
votes
What is a good replacement for Gaussian?
Psi4
Psi4 is a fully open-source quantum chemistry package that is gaining a lot of interest in my community (computational) combustion chemistry.
Here is the manual for the latest release: it has ...
- 279
16
votes
Accepted
What is the cutting edge for open-source Force-Field generation?
ForceBalance
ForceBalance is one approach which aims at making it easier to create force fields from a combination of theoretical and experimental data. I believe it's within the OpenMM framework.
The ...
- 7,937
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 ...
- 17.6k
16
votes
What is a good replacement for Gaussian?
GAMESS
For many researchers, GAMESS is the "natural" substitute for GAUSSIAN. Developed and maintained by the group of prof. Gordon (also a banned GAUSSIAN user, see image below).
Official ...
- 22k
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, ...
- 22k
14
votes
Is there a repository for DFT pre/postprocessing scripts?
There are numerous free tools that can do this with command-line based calls to the underlying codes, from the venerable 'make' to more modern alternatives like 'DoIt' and 'snakemake'. A lot of these '...
- 361
14
votes
Is there a (free) GUI to setup transport calculations using SIESTA?
They do not have an easy interface, however, there are some tutorials and examples that can be used, you can use as an input parameter: github.com/siesta-project/tutorials.
The input file is in .fdf,...
- 141
14
votes
Are there any open source software for calculating the rotational and translational entropy of molecules?
ASE: Thermochemistry module
The thermochemistry module of ASE is able to calculate these for you.
- 601
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 ...
- 8,802
13
votes
Is there a (free) GUI to setup transport calculations using SIESTA?
This is not the exact response to your question, but I would like to present a very good youtube channel QuantumNerd. Its content is vast and interesting, concerning materials simulation. Recently, he ...
- 3,228
12
votes
Are there any open source software for calculating the rotational and translational entropy of molecules?
Any quantum chemical program should calculate these for you as part of a vibrational calculation. Generally, the vibrational, rotational, and translational entropies will be given.
The critical task ...
- 8,655
12
votes
DFT software package for a beginner?
QuantumVITAS
As I understand, OP's requirements are
Do basic calculations using DFT
Prefer open source software which is easy to use
Interested in DFT only as a tool to calculate properties of ...
- 8,802
12
votes
How to know optimal K-points grid values for good DFT calculation?
Like many other parameters in QE one of the best methods is to simply test yourself and weight your options.
You may start with 1x1x1 and go to 3x3x3 for example and check the following.
Do you get ...
- 121
12
votes
Accepted
How to know optimal K-points grid values for good DFT calculation?
As already specified in the previous answers, the choice of K-Grid mesh should be taken upon verifying the convergence of the desired quantity. We usually start with the convergence of the total ...
- 3,228
11
votes
Is there any complete list of open source hubs specifically designed for materials modeling and computational materials science?
The NIST Materials Resource Registry is not limited to computational resources, but refers to many of the codes you're looking for. Searching for "hub" only turns up two listings, both of which are ...
- 311
11
votes
Protein cavities - methodological starting point for basic characterization
The identification of cavities, for drug design, is beyond the geometric characterization (aka volume).
The server and individual software, beside the geometrical cavity determination, characterize ...
- 22k
11
votes
What is the cutting edge for open-source Force-Field generation?
ForceBalance
Cody is right, ForceBalance is designed for the task of generating custom force fields. Force fields have a lot of variability in their functional forms, representation of parameters (as ...
- 111
11
votes
What are some free programs to do docking?
CDOCKER
CDOCKER is docking program developed by the Brooks Lab and it works with CHARMM. CHARMM does have a free version named charmm. The difference is no DOMDEC or GPU high performance modules.
Pros:...
- 1,526
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. ...
- 3,978
10
votes
Accepted
How to get more significant digits from OpenBabel?
The PDB file format has a strict specification on the number of columns, etc. (Consider that some proteins have very large sizes, so distances can be many Ångstroms.)
Thus, the number of decimal ...
- 8,655
10
votes
How may I install the latest version of a software?
Development versions of software
When version 1.98 was mentioned in the answer that is linked in your question, it said:
"Yes, this is in the latest development version (1.98) as I discussed on ...
- 33.1k
9
votes
Are there any open source software for calculating the rotational and translational entropy of molecules?
Psi4 and NWChem
For open source software to perform this task, I can think of Psi4. It's probably the easiest to download/install and get going. It has the usual computational chemistry methods along ...
- 1,247
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