nwchem
NWChem: Open Source High-Performance Computational Chemistry (by nwchemgit)
Q6
Q6 Repository -- EVB, FEP and LIE simulator. (by qusers)
| nwchem | Q6 | |
|---|---|---|
| 4 | 1 | |
| 460 | 30 | |
| - | - | |
| 9.7 | 3.2 | |
| 16 days ago | 6 months ago | |
| Fortran | Fortran | |
| GNU General Public License v3.0 or later | GNU General Public License v3.0 or later |
The number of mentions indicates the total number of mentions that we've tracked plus the number of user suggested alternatives.
Stars - the number of stars that a project has on GitHub. Growth - month over month growth in stars.
Activity is a relative number indicating how actively a project is being developed. Recent commits have higher weight than older ones.
For example, an activity of 9.0 indicates that a project is amongst the top 10% of the most actively developed projects that we are tracking.
Stars - the number of stars that a project has on GitHub. Growth - month over month growth in stars.
Activity is a relative number indicating how actively a project is being developed. Recent commits have higher weight than older ones.
For example, an activity of 9.0 indicates that a project is amongst the top 10% of the most actively developed projects that we are tracking.
nwchem
Posts with mentions or reviews of nwchem.
We have used some of these posts to build our list of alternatives
and similar projects.
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Molecular dynamics for Metal-Ligand interactions
I still use VMD sometimes but I don't use GAMESS anymore. It is a bit difficult to make recommendations without knowing your knowledge level and the operating system that you are using. If you are comfortable with Python, you could start with Psi4. If you know how to compile programs you can try building and running NWChem. Orca is also popular but I have not used it myself. If you are at a university you may have access to other proprietary quantum chemistry programs such as Gaussian or ADF. You can choose any of the programs available to you, and then follow the tutorials and examples in the manual. Once you understand the basics it is easy to learn how to use any program as they all share common features.
- Orbital analysis NWCHEM
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Nwchem On M1 Macs
Yes, it works. See https://github.com/nwchemgit/nwchem/issues/320 and https://github.com/nwchemgit/nwchem/pull/326. I am an NWChem developer and M1 owner.
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Nwchem on M1 macs
Okay, so I have no direct experience with the M1 and its specific feature set, but NWC does run with arm devices so it should not be problem (here is a link to compile on a mac MacOSNWChem . Also NWC is Open Sauce so just grab a copy and try it out.
Q6
Posts with mentions or reviews of Q6.
We have used some of these posts to build our list of alternatives
and similar projects.
-
EVB(Empirical Valence Bond) in Gromacs?
That being said, reading just the first papers that showed up on google, it looks like Q6 is an opensource software that is based on Gromacs and has a similar input/output regime as Gromacs that is capable of doing EVB. Repo is here: https://github.com/qusers/Q6
What are some alternatives?
When comparing nwchem and Q6 you can also consider the following projects:
xtb - Semiempirical Extended Tight-Binding Program Package
awesome-python-chemistry - A curated list of Python packages related to chemistry
psi4 - Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
HartreeFock - A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals
Molly.jl - Molecular simulation in Julia
elmerfem - Official git repository of Elmer FEM software
simple-dftd3 - reimplementation of the DFT-D3 program
DFTK.jl - Density-functional toolkit