Hi Lammps users,
How to get the potential parameters for aromatic compounds and cycloalkanes?
How to obtain dihedral coefficients for the same?
Apart from reading papers, is there any method to find them?
Thanks,
Kulkarni. R
Hi Lammps users,
How to get the potential parameters for aromatic compounds and cycloalkanes?
for which force field? and for any specific compounds or in general?
How to obtain dihedral coefficients for the same?
Apart from reading papers, is there any method to find them?
not really.
in classical molecular mechanics models, there are not *the*
parameters for these compounds. there are different force fields, each
with more-or-less different strategies for parameterization, so they
may have sets of parameters for them, or at least a partial set for
which you then have to generate or refine the remaining parameters.
there is also the question of how generic or how detailed a force
field you are looking at, and what kind of properties you expect. e.g.
you can represent cycloalkanes with both OPLS-AA and AIREBO, but
they'll have differences in which experimental properties are
represented well, how you specify parameters and how much
computational effort is required. however, if you want to "find"
parameters for compounds for which not all parameters are know, you'll
have to read even more papers to learn how to do the parameterization.
coming up with well transferable and consistent force field parameters
is not an easy task and requires a lot of experience, care and
practice.
axel.