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Olamide Isreal 04a580a3c0 Simplify nextflow.config for WES compatibility 
Remove params block (defined in main.nf) and minimize profiles
to avoid StackOverflowError when WES injects profile.config via -C flag.
2026-03-26 14:20:32 +01:00
scripts
Implement interface-adaptive binding energy calculator
2025-03-06 12:51:36 -08:00
.gitignore
Add BioEmu Nextflow pipeline implementation
2025-03-04 09:38:55 -08:00
calculate_gibbs.py
Add BioEmu Nextflow pipeline implementation
2025-03-04 09:38:55 -08:00
Dockerfile
Add WES Dockerfile and fix binding script copy path
2026-03-26 10:50:40 +01:00
Dockerfile.wes
Configure bioemu for WES deployment
2026-03-26 14:11:57 +01:00
entrypoint.sh
Add BioEmu Nextflow pipeline implementation
2025-03-04 09:38:55 -08:00
main.nf
Configure bioemu for WES deployment
2026-03-26 14:11:57 +01:00
nextflow.config
Simplify nextflow.config for WES compatibility
2026-03-26 14:20:32 +01:00
params.json
Configure bioemu for WES deployment
2026-03-26 14:11:57 +01:00
README.md
Add BioEmu Nextflow pipeline implementation
2025-03-04 09:38:55 -08:00
setup.sh
Add BioEmu Nextflow pipeline implementation
2025-03-04 09:38:55 -08:00
test.nf
Implement interface-adaptive binding energy calculator
2025-03-06 12:51:36 -08:00
trp_cage.fasta
Add BioEmu Nextflow pipeline implementation
2025-03-04 09:38:55 -08:00
villin_headpiece.fasta
Add BioEmu Nextflow pipeline implementation
2025-03-04 09:38:55 -08:00

README.md

BioEmu Nextflow Pipeline

A Nextflow pipeline implementation for BioEmu to sample protein structures and calculate Gibbs free energy.

Features

  • Sample structures for various protein sequences
  • Calculate Gibbs free energy differences
  • Containerized execution with Docker

Usage

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Description
BioEmu protein dynamics simulation
Readme 58 KiB
Languages
Python 70.6%
Nextflow 23.5%
Dockerfile 4.3%
Shell 1.6%