BOLTZ 2.1.1

#!/usr/bin/env bash

## BOLTZ 2.1.1 example
## https://github.com/jwohlwend/boltz
## 
## help@sbgrid.org
## June 13, 2025

## Clone boltz github repository to get examples
git clone https://github.com/jwohlwend/boltz

## Start SBGrid environment
source /programs/sbgrid.shrc
export BOLTZ_1_X=2.1.1

# Run boltz/examples yaml based prediction
export EXAMPLE_DIR=$(pwd)/boltz/examples
export MY_YAML=${EXAMPLE_DIR}/ligand.yaml

boltz predict ${MY_YAML} --use_msa_server \
--cache $(pwd) \
--accelerator gpu \
--devices 4