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6-dimension (double-molecular grid) for brute-force integration of Coulomb-like integrals. Depending on structure, promolecular tricks specific to this case may go here or may go somewhere else....
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From what I understand, the current Hessian module only works for molecular systems, What should I do if I want to calculate analytical Hessian for Solid State systems?
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I wish tutorial to cover textbook
Molecular Excitation Dynamics
and Relaxation
This will be so helpful for beginners
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I have some "flexible" molecules obtained from crystal structures or DFT calculations, and I want to use aISS to generate aggregate structures for them. When directly using the default aISS process, I…
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The file link:http://rashmikumari.github.io/g_mmpbsa/tutorial.tar.gz
~/tutorials/pbsa.mdp
Line 90, sasaconst = 3.84982
It should be 'sasaconst = 3.84928'
as you have refered in the article,
Wang,…
ghost updated
6 years ago
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**Is your feature request related to a problem? Please describe.**
For the angular correlation job it would be nice to be able to select different molecular axis e.g. the molecules rotational axis.
…
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- At least one member from each software package development community involved in the comparison should participate, e.g. Standard for performance comparisons of biomolecular simulations,
- When pr…
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**Submitting author:** @https://github.com/JosePereiraUA (José Pereira)
**Repository:** https://github.com/sergio-santos-group/ProtoSyn.jl
**Branch with paper.md** (empty if default branch):
**Versio…
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Hello! I'm very interested in your work! After I obtain the output from an SDF file through mol_graph.py, how should I pass it to gvp.py to get the corresponding embeddings? Thank you!
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COB changes preferred labels of several ontologies, which is kinda "injection".
Examples:
id: GO:0005634
name: cell nucleus (instead of nucleus)
id: GO:0003674
name: gene product or complex a…