export GPU_ID="0"
export NAME="protein"
export LIGAND_GRO="mole.gro"          # 配体的 .gro 文件
export LIGAND_ITP="mole.itp"           # 配体的 .itp 文件
export FORCEFIELD=${FORCEFIELD:-"amber99sb"}
export WATERMODEL=${WATERMODEL:-"tip3p"}
export WATERTOPFILE=${WATERTOPFILE:-"spc216.gro"}
export BOXTYPE=${BOXTYPE:-"tric"}
export BOXORIENTATION=${BOXORIENTATION:-"1.0"}
export NSTEPS=${NSTEPS:-50000000}  # 100 ns 模拟
export DT=${DT:-0.002} # 2 fs
export MDRUN_NAME=${MDRUN_NAME:-"md"}
export NDX_NAME=${NDX_NAME:-"index"}
export TPR_FILE="${MDRUN_NAME}.tpr"
export XTC_FILE="${MDRUN_NAME}.xtc"
export NDX_FILE="${NDX_NAME}.ndx"
export NO_PBC_XTC_FILE="${MDRUN_NAME}_noPBC.xtc"
export OUTPUT_FOLDER=${OUTPUT_FOLDER:-"frame_extraction_output"}
export TEMP_FOLDER=${TEMP_FOLDER:-"temp"}
export EXTRACT_EVERY_PS=${EXTRACT_EVERY_PS:-100} # Default to 100 ps if not set