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Olamide Isreal f776745722 Configure bioemu for WES deployment

- Update main.nf: Harbor container image, PVC mount paths, remove containerOptions and stageInMode
- Update nextflow.config: Add k8s/k8s_gpu profiles, minimal config for WES injection
- Update params.json: Correct paths for eureka PVC
- Update Dockerfile.wes: CUDA base image for GPU support

2026-03-26 14:11:57 +01:00

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

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Dockerfile

Add WES Dockerfile and fix binding script copy path

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Dockerfile.wes

Configure bioemu for WES deployment

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entrypoint.sh

Add BioEmu Nextflow pipeline implementation

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main.nf

Configure bioemu for WES deployment

2026-03-26 14:11:57 +01:00

nextflow.config

Configure bioemu for WES deployment

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params.json

Configure bioemu for WES deployment

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README.md

Add BioEmu Nextflow pipeline implementation

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setup.sh

Add BioEmu Nextflow pipeline implementation

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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