Cloud Based Jupyter aiida-gromacs Demo/Training

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Tutorials with pre-loaded user environments for using aiida-gromacs to produce provenance workflows for biomolecular simulations ( "Lysozyme MD simulation with aiida-gromacs" and "GPCR coarse-grained simulation setup with aiida-gromacs").

To use this resource go to the resource landing page.

This resource is part of the BioSim (Biomolecular Simulations) Data Resources resource theme.

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Please cite: James Gebbie-Rayet and Jas Kalayan, Cloud Based Jupyter aiida-gromacs Demo/Training, https://resources.psdi.ac.uk/guidance/d543bbab-ce55-41ca-a4ab-b61ff0bbfd57 (accessed CURRENT_DATE).

Keywords and Subjects

molecular dynamics
biomolecular simulation
trajectory
gromacs
protein dynamics
drug discovery
pdb
biomolecules
proteins
dna
membranes
provenance
enhanced sampling
metadynamics
free energy
alchemical free energy
protein folding
alphafold
data storage
structural biology
computational biology
computational biochemistry
computational chemistry
aiida-plugin
aiida-gromacs
simulation provenance
data provenance