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I’m an IT Acquisitions and Licensing specialist researching well-supported cloud software alternatives to Fujitsu’s molecular modeling SCiGRESS. I am coming in with a tech background, but little to none in chemistry, so I’m seeking the expertise of users of chemistry software.

While my online research has yielded software with (purportedly) similar functionality to SCiGRESS, most of these seem to be of the traditional download and install varieties, with most search engine results for “molecular modeling cloud software” and “computational chemistry cloud software” detailing the benefits of performance in the cloud as an alternative to expensive, dedicated hardware rather than software that runs in the cloud to which one can subscribe. The exception to this trend is ChemCompute, but the combination of GAMESS and TINKER do not seem to fulfill all of the functionality of SCiGRESS.

As such, I’m putting the question forward to you chemistry professionals: are there any molecular modeling and/or computational chemistry software that have similar functionality to SCiGRESS, but being implemented as well-supported cloud software rather than requiring packaging, installation, and management?

Edit (19/07/30): The usage is to be in a two-year community-college environment, so lower undergraduate uses will be the norm. Still awaiting reply from professors to determine their exact needs for this software.

Edit (19/08/01): I've received a reply from one of the coordinators that they will poll all users and get back to me, but to expect a wait of at least two weeks.

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    $\begingroup$ The brief overview about Scrigress you indicate lists a wide range of computations possible, it would be helpful to know which of these are interesting for you / the clients you care for. Consequently, assuming it could be around material's properties I would indicate Materials Project, materialsproject.org. $\endgroup$
    – Buttonwood
    Jul 29, 2019 at 21:18
  • $\begingroup$ I have reached out to the clients to clarify their primary use cases for the SCiGRESS software, and will edit my post with that information once they respond. That may take some time, however, since replies are notoriously slow during the summer. $\endgroup$
    – ccITguy
    Jul 30, 2019 at 13:19
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    $\begingroup$ Andrew Gilbert offers QChem access via IQmol (iqmol.org) that can be accessed anywhere but it uses a small local program to interface with. Time limits are short given the tutorial aspect of the application. QChem supports a wide variety of computational methods (q-chem.com/qchem-website/features4.htm). While MM is not supported, QChem interfaces with CHARMM, a MM program that has a version that is free. Not sure if this is what you're looking for. $\endgroup$ Jul 30, 2019 at 17:53

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I have been developing a cloud platform for computational chemistry: https://calcus.cloud/ You can give it a try for free without registering.

The code is open-source (https://github.com/cyllab/CalcUS) and can be used as standalone as well. We deployed the platform to the cloud to make it more accessible and convenient, just like you describe.

If you are interested, get in contact with me (email on the website). I am open to adding new features to meet your needs.

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