Hello,
Is anyone aware of whether or not the Sorescu, Rice, Thompson (SRT) FF is available for LAMMPS? This force field was developed to accurately reproduce molecular packing of nitramines at different temperatures (phase transitions, melting temperatures, etc). It is not available in the lammps/potentials subdirectory in the extracted tarball. Are these the only potentials available? If there are others, where are they located?
Thank you for your time,
-Keith
Hello,
Is anyone aware of whether or not the Sorescu, Rice, Thompson (SRT) FF is
available for LAMMPS? This force field was developed to accurately reproduce
molecular packing of nitramines at different temperatures (phase
transitions, melting temperatures, etc). It is not available in the
lammps/potentials subdirectory in the extracted tarball. Are these the only
potentials available? If there are others, where are they located?
this is not easy to answer. it depends on the specific functional
forms used to describe the potentials that are make up this force
field.
many (pairwise additive) force fields use potential functions from the
same pool of functional forms, only have a different set of parameters
and rules how those get applied.
so you need to look carefully what kind of potential functions are
required for the force field you are looking at and then compare this
with the list of what LAMMPS provides. if all components are there,
you just need to type your atoms and assign the force field
parameters. if not, you can consider replacing the missing terms using
tabulated potentials (which is often a bit tricky at first) or writing
custom styles yourself.
axel.
It is an AMBER type force field if I am not mistaken. LAMMPS has parts that can be combined to make up an AMBER force field. Please see: http://lammps.sandia.gov/doc/Section_howto.html#howto-3