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Instead of hardcoding the UI parts of the workflow, the frontend should receive some data that describes the UI to be displayed. Individual steps will be hardcoded in and referenced by the app data (…
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Hi, I felt as though the AtomsBase package had a lot of potential to be a great way for all Julia chemistry and materials science folks to outsource their structures (and simulation trajectories) visu…
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Sampling over atom types ought ultimately to sample a distribution of possible solutions at different scores. As in a molecular simulation, we aren't guaranteed to **end up** at the best solution, but…
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Hi, thanks for the great project!
I was a bit surprised to see that the examples here (and in the yank-examples repo) for hydration free energy include not one thermodynamic leg (decoupling the sol…
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(gbsa) dell@dell-OptiPlex-Tower-Plus-7010:~/Videos/unigbsa_ZaHSD$ unigbsa-pipeline -i com_rep.pdb -l NADP.mol2 -c default2.ini -o OUTFILE -nt 30 --decomp --verbose
10/05/2024 17:31:35 PM - INFO - Bu…
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is:issue is:open Hello! My name Zhukov Vladlen, I am Phd student. I tried to reproduced your supplementary. https://doi.org/10.1016/j.commatsci.2020.109951 But I came across a problem - the atoms in t…
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Hi,
When I perform the .yaml, always prompt the NaN error in the follow:
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2020…
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This issue is to discuss the possibility of adding path integral methods to the already existing classical MD / MC framework. Quantum-classical isomorphism enables mapping of the thermodynamics of a …
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Zhang et al. 2021 (https://doi.org/10.1038/s41427-021-00320-0):
This paper has reviewed several simulations to study the interaction of nanoparticles (NPs) and membrane. This paper said there are se…
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Simulated Solute Tempering, 2009
Robert Denschlag, Martin Lingenheil, Paul Tavan, and Gerald Mathias*
https://pubs.acs.org/doi/10.1021/ct900274n
Molecular Simulations of Mixed Lipid Bilayers with…