Hi all.
I have problems running a density simulation.
How can I convert a restart file to a * .data?
I hope they can help me.
Greetings to all
The restart file is binary and I don’t know of any tools that can convert a restart file to the lammps-style data file.
(I’m assuming that you’ve already tried to use the ‘read_restart’ command in a subsequent simulation and have not found success.)
If you dumped your simulation coordinates into a dump file using the ‘dump’ command, then you should be able to reconstruct a data file from that.
please see the -restart command line flag of LAMMPS
http://lammps.sandia.gov/doc/Section_start.html#start-6
or just use a regular input for that restart file and then rather than running an MD or minimization only use the “write_data” command.
axel.
The restart file is binary and I don't know of any tools that can convert
a restart file to the lammps-style data file.
there used to be a restart2data tool bundled with LAMMPS, but that
functionality has been subsumed into the LAMMPS binary (as it became
increasingly difficult to keep restart2data in sync with the main LAMMPS
binary).
(I'm assuming that you've already tried to use the 'read_restart' command
in a subsequent simulation and have not found success.)If you dumped your simulation coordinates into a dump file using the
'dump' command, then you should be able to reconstruct a data file from
that.
there are also several pre/post processing tools. the important thing to
keep in mind here is, that a dump file only contains a subset of the
information in a data file and particularly does not contain any topology
information, when doing molecular simulations.
axel.