NickZ
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9 answers
28 votes
4k views
Which Linux distribution is best for Matter Modeling?
8 votes

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 ...

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5 answers
10 votes
3k views
Is Ubuntu the best option for DFT calculations?
6 votes

Well, my advice is to always check benchmarks before doing any consideration. I suggest you to follow the phoronix website because here you can read a lot about Linux benchmark in terms of different ...

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4 answers
10 votes
147 views
Protein structure prediction
6 votes

In the past I had the same question and after a long search I found that every two year there is a worldwide competition to assess the quality of 3D structure prediction of proteins. In the past the ...

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4 answers
10 votes
147 views
Protein structure prediction
5 votes

I'm adding another answer because I recently find these news. The machine learning-based methods alphafold and rosettafold were recently released on github. Someone has just implemented it in Google ...

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9 answers
29 votes
784 views
Is there a free package with robust CASSCF functionality?
4 votes

DALTON For what I know also the Dalton suite is able to run CASSCF. It's also an open source software. You can find the tutorial to run CASSCF calculation here.

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4 answers
16 votes
517 views
Is there a set of updated, comprehensive benchmarks for speed comparison between different quantum chemistry packages?
4 votes

Since I leave academia (where I used the popular gaussian package) but I want to continue to do some research in my free time, I spend the last months trying to chose the best software for quantum ...

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1 answers
7 votes
143 views
How to extract transition density cube from .fch file in Gaussian?
3 votes

In the past I used this tool called Nancy_ex developed by my friend to extract transition density cube directly from the .fchk file. Taken from the description: An open source code for the analysis ...

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4 answers
11 votes
1k views
How to make the input generator plugin work in Avogadro 2 on GNU/Linux?
3 votes

I found in the Avogadro forum the solution to this problem. Compile the source code by following the simple instructions reported here: https://discuss.avogadro.cc/t/possible-issue-with-debian-ubuntu-...

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6 answers
23 votes
5k views
Is ARM64 the next big thing?
3 votes

When I read your question I remembered a gitlab pages that list all the softwares ported to the arm architecture and their development progress. You can find it here: https://gitlab.com/arm-hpc/...

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