Hello
How can I convert data file to psf and mdf format?
Thanks
Hello
How can I convert data file to psf and mdf format?
don't know about mdf (what is it?), but psf is complicated
and depends on what you need it for. a psf file contains
contains additional information (symbolic force filed atom
types) that are not present in data files.
that being said, some of this can be reconstructed with
some smart scripting, e.g. using VMD and the topotools plugin.
it is not automatic. you can only convert automatically, if
all the required information is there and that is not the case.
axel.
CHARMM can probably do it and its possible to
take LAMMPS output and post-process it with CHARMM.
Maybe Paul wants to comment, as I think he has done
this.
Steve
How can I convert data file to psf and mdf format?
I don't know of a direct way to convert a LAMMPS data file into a psf or mdf file. I'm not familiar with mdf. Probably not possible due to insufficient information as Axel mentioned. Axel's suggestion to try to do it with VMD scripting may indeed be the best approach.
If you want to convert from CHARMM to LAMMPS format, please take a look at the charmm2lammps.pl conversion script and associated documentation in the "lammps/tools/ch2lmp" directory. You'll see that LAMMPS input can be generated by this script if given the following CHARMM files:
1) a CHARMM parameter file (par_<forcefield>.prm)
2) a CHARMM topology file (top_<forcefield>.rtf)
3) a CHARMM coordinates file or pdb file (<project>.crd or <project>.pdb)
4) a CHARMM psf file (<project>.psf)
Paul