Dear all,
I want to create a data file with UFF force field parameters. Which method do you suggest to generate such a data file?
Regards
Mina
Dear all,
I want to create a data file with UFF force field parameters. Which method do you suggest to generate such a data file?
i would recommend to keep the force field parameters *outside* the
data file and use *_coeff statements instead, possibly in a separate
file to be integrated via the "include" command.
there are tools to build data files. https://lammps.sandia.gov/prepost.html
but what is the best approach depends very much on the kind and size
and complexity of your system. keep in mind, that force field
calculations require *two* crucial steps: 1) generating the geometry
and bond connectivity (other topological data can be inferred from
that) and 2) assign force field specific atom types to the atoms. UFF
uses a rule based system, IIRC, so possibly you have to apply some
scripting. my personal preference for that is using VMD, but i am very
comfortable with VMD/Tcl scripting and not everybody is.
you probably want to start with something small and simple, where you
can do steps/corrections manually in a text editor before automating
them with scripting.
axel.