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I used Psi4 to calculate the energy of molecules in Conformer Benchmark dataset ( https://github.com/ghutchis/conformer-benchmark/ 702 molecules, each molecule has about 10 conformations).
I tried …
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Use this form to register a new ontology with the OBO Foundry. Please read the instructions provided here:
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## Ontology title
On…
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Should be "computational". I discovered this because I searched for "compuational-chemistry" by mistake :).
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Recently I have tried to generate different molecule from the chemical formula
I have compiled MAYGEN using mvn, compiled successfully. However, output sdf coordinates are all zero.
Same is true for…
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## Overview ##
We have set up this discussion thread to track progress of moving code out of sulfate_mod.F90 and gckpp_HetRates.F90 into KPP. Please feel free to add to the discussion below in the…
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Hi
I am a new user of GEOS-Chem, and I have two questions: (My version of GEOS-Chem is 13.1.2)
1. Why only the emission inventory of methane is used in the “CH4 simulation”, and the emission inv…
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### Describe the bug
The computed potential energy for a simple CH4 molecule computed through the ASE interface seems wrong when compared against Psi4 and NWChem.
### To Reproduce
I am runnin…
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I believe this to be a bug with Vina 1.2
Environment Information
Vina: 1.2.3
OS: Centos 7.6
Data set: https://github.com/gkxiao/very-negative-vina-score
Expected Behavior
pose_1.pdbqt is a dock…
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Hey all!
I'm looking for 'required' skill recommendations for our research neck of the woods and I'm thinking that GIS may be a useful one. In my mind that is 2nd tier to things like statistics, dat…
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## Speaker name
Prineha Narang
## Speaker affiliation
Harvard University
## Title
Predicting and Controlling Scalable Quantum Systems
## Abstract
Quantum matter hosts spectacular …