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Hi tmpchem
I'm wondering what is the sorting convention you are using to align molecules with respect to the principal axis (ascending or descending)?. I'm trying to compute the gyration tensor of …
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@keipertk presented me [this link](https://wiki.fysik.dtu.dk/ase/) which is for the Atomic Simulation Environment. It's quite close to Simulation Development Environment. Also @keipertk's "market te…
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I liked the additional notebooks. I had a few simple fixes; nothing too difficult. Pending these changes I agree that it is ready for publication. Great job!
# ideal_gas_law/first_principles.ipynb:…
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Hello,
I have been using LigParGen to generate OPLS parameters for an organic catalyst I've been using for research, and haven't had any issues, it has been working well. I've been submitting pdb…
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One of the recommendations in the E-CAM project is that we use a proper change log. I'm unsure whether we need this, since I think that the git repository and GitHub serve this role for us. When I nee…
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Sorry for going back and forth between theories but I had some general questions:
1. The statistical property for `inter-chromosomal/ long range intra-chromosomal` contacts- explained is definitely…
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Dear Developer,
My name is Joaquim Jornet-Somoza (quim), postdoctoral researcher on theoretical and computational chemistry.
I have a set of xyz files (in fact, one file with concatenated xyz blo…
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Hello Seb,
I am trying to compare the PySCF/FCI and CheMPS2/DMRG solver for excited state calculations.
When I executed the script over and over, the FCI is stable while the DMRG solver gave rand…
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https://github.com/tmpchem/computational_chemistry/blob/608b09255b36979043dc698b3f15a6d9646a17fd/scripts/molecular_mechanics/mmlib/gradient.py#L162
Why is the radius showing up in the fraction when…