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Hi
I am thinking about teaching computational chemistry course with veloxchem package. However, I seem to have trouble trying to install with Google Colab. I wonder if there is any suggestion to do…
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Please add badges to the journal table of contents to indicate the availability of source code and/or data to accompany a paper. This could go a long way toward improving the reproducibility of resea…
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"EPA’s Aggregated Computational Toxicology Online Resource (ACToR) aggregates data from thousands of public sources on over 500,000 chemicals. It is searchable by chemical name and other identifiers. …
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As a followup on my PR #1709, there were tools in workflows I could not attach the correct tool_shed_repository to:
Topic | Tutorial | Tutorial name | Tutorial file name | Tool name [Tool id] t…
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[Hou, Tingjun, Junmei Wang, Youyong Li, and Wei Wang. “Assessing the Performance of the Molecular Mechanics/Poisson Boltzmann Surface Area and Molecular Mechanics/Generalized Born Surface Area Methods…
cramg updated
3 years ago
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1. COMPUTATIONAL_MODEL:
definition: Model category according to the RoMM
parent: CUBA.CUDS_COMPONENT
RoMM defines categories for models, not for computational models ...
RoMM c…
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Hi,
I would like to follow the NAMD tutorial https://training.galaxyproject.org/training-material/topics/computational-chemistry/tutorials/md-simulation-namd/tutorial.html and it mentions that NAM…
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Dear Shankar,
Thank you very much for this incredible software. I have been using it very well for my research for surface adsorption. I am quite new to computational chemistry, so I am not quite sur…
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**Project Lead**:
Alfredo Quevedo - @alfredoq
**Mentor**:
Gemma Turon - @gemmaturon
Welcome to OLS-9! This issue will be used to track your project and progress during the program. Please use…
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I want to spend a little time now learning about how pyscf works as a framework by which I can do computational chemistry exclusively using voice coding (me and GUIs don't get along well) and also to …