GROMACS Plugin for AiiDA
The GROMACS plugin for AiiDA aims to enable the capture and sharing of the full provenance of data when parameterising and running molecular dynamics simulations.
To use this resource go to the resource landing page or to read more about this resource and how to use it, you may use the guidance links found below.
This resource is part of the BioSim (Biomolecular Simulations) Data Resources resource theme.
Guidance
Linked Resources
Further Information
Publisher
Access
Open Access
License
Contact
Citation
Please cite: James Gebbie-Rayet and Jas Kalayan, GROMACS Plugin for AiiDA, https://resources.psdi.ac.uk/tool/772d0dc0-e082-44ef-a450-fa674c775e68 (v2.0.8, 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