GENESIS Input Example: Convert GENESIS restart file to PDB file (rst_convert
)
This tool can convert a restart file in the GENESIS format (rstfile
) to the
PDB file. If the user wants to wrap molecules into the unit cell,
specify pbc_correct = MOLECULE
in [OPTION]
. The restart files that were
generated from REMD simulations can be also treated by using {}
in the file
name (For details, see the usage by rst_convert -h ctrl
).
[INPUT]
rstfile = input.rst # GENESIS restart file
pdbfile = input.pdb # PDB file
psffile = input.psf # protein structure file
[OUTPUT]
pdbfile = output.pdb # PDB file
[OPTION]
check_only = NO
rstin_format = GENESIS
rstout_format = PDB
rstout_type = AUTO
pbc_correct = NO # (NO/MOLECULE)
shift_coord = 0.0 0.0 0.0 # displacement of translation