! PATHSAMPLE input to create an initial database from A12OPTIM path.info for tetra-ALA (ALA-ALA-ALA-ALA)
! For further details, see pathdata_annotated and the PATHSAMPLE documentation

EXEC           ~/bin/A12OPTIM
CPUS           1
! SLURM
NATOMS         218
SEED           1
DIRECTION      AB
CONNECTIONS    1
TEMPERATURE    0.592
PLANCK         9.536D-14

PERMDIST 
ETOL           1.0D-5
GEOMDIFFTOL    0.1D0
ITOL           0.1D0

! STEP 1: creating the initial database from A12OPTIM path.info file
! STARTFROMPATH  path.info.initial 1 2
! CYCLES         0

! STEP 2: run a Dijkstra analysis to identify the 'fastest path' (initially commented) 
! DIJKSTRA       0
! CYCLES         0

! STEP 3: run UNTRAP to refine the initial fastest path (initially commented)
UNTRAP 3.0 6.0 0.1 9.0
CYCLES 2

COPYFILES perm.allow min.in coords.prmtop coords.inpcrd
COPYFILES chemshifts.dat blosum dihedral_indices weights_*
COPYOPTIM

AMBER12
