add test script

script/test.sh

@@ -0,0 +1,20 @@
+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