this post was submitted on 22 Aug 2023
535 points (98.5% liked)
Asklemmy
43945 readers
643 users here now
A loosely moderated place to ask open-ended questions
Search asklemmy ๐
If your post meets the following criteria, it's welcome here!
- Open-ended question
- Not offensive: at this point, we do not have the bandwidth to moderate overtly political discussions. Assume best intent and be excellent to each other.
- Not regarding using or support for Lemmy: context, see the list of support communities and tools for finding communities below
- Not ad nauseam inducing: please make sure it is a question that would be new to most members
- An actual topic of discussion
Looking for support?
Looking for a community?
- Lemmyverse: community search
- sub.rehab: maps old subreddits to fediverse options, marks official as such
- !lemmy411@lemmy.ca: a community for finding communities
~Icon~ ~by~ ~@Double_A@discuss.tchncs.de~
founded 5 years ago
MODERATORS
you are viewing a single comment's thread
view the rest of the comments
view the rest of the comments
Into lammps or in general? Because I havent really messed with LAMMPS so I wouldnt be able to reccommend resources for that yet. But if you mean in general, orca and gaussian are the easiest to use. Nwchem and gamess are a bit more obtuse with their documentation.
Chemcompute autogenerates input files and can be used to run simple calculations on a supercomputer but is limited to 1 hour with 1 core unless you are affiliated with their parner universities. In the latter case you can use up to 32 cores for longer periods of time. Currently it has support for gamess, tinker, jupyterhub, psi4 and namd: https://chemcompute.org/
ORCA has a wiki for input file documentation and use: https://sites.google.com/site/orcainputlibrary/visualization-and-printing
Avogadro, jmol and chemcraft are common drawing programs that can be used to draw molecules and visualize various properties. (ORCA uses .out as the extension of the output file, gaussian uses cube files and nwchem can be told to output data as cube files but again, is much more obtuse)
Avogadro manual: https://avogadro.cc/docs/ Nwchem:https://nwchemgit.github.io/Home.html Gaussian: https://gaussian.com/man/ Gamess: https://www.msg.chem.iastate.edu/gamess/documentation.html