parm /home/databank/MD_traj_dataset/D3PM/sys_md_parameters/BATCH/SYS2/pro.prmtop
trajin /home/databank/MD_traj_dataset/D3PM/analysis/cluster_com_top1_redock_suceess/10us_pbc_trjcat/SYS1/SYS3_10us.xtc 1 100 
dihedral dih_KEYRES :NUM@ATOM1 :NUM@ATOM2 :NUM@ATOM3 :NUM@ATOM4 out dih_dih_KEYRES_ATOM1-ATOM2-ATOM3-ATOM4.dat
cluster \
        hieragglo epsilon 30 clusters 20 averagelinkage \
        data dih_KEYRES \
        sieve 50 random \
        summary summary.dat \
        info info.dat \
        repout rep repfmt pdb \
        avgout Avg avgfmt restart
run