Hi everyone,
I have a question not really about Lammps.
Do the force field parameters depend on the equilibrium temperature?
For example in the case of polymers, a material that is highly dependent on the temperature used?
Thanks
Assuming you know the dependence of the parameter
on some external value (e.g. temperature), you
can modify the pair style params on the fly using
the fix adapt command. E.g. write a formula for epsilon
in a LJ potential that is a function of the current temperature.
Whether that is a good idea is another Q.
Steve
Hi everyone,
I have a question not really about Lammps.
Do the force field parameters depend on the equilibrium temperature?
yes, they do, but usually in unpredictable ways. force field
parameters contain lots of parameters in a mean field approach. for as
long as that is still valid, the force field parameters are
transferable.
For example in the case of polymers, a material that is highly dependent on
the temperature used?
the only way to tell is to make some test simulations where you
compare properties of the force field used over a range of
temperatures to experimental results. due to the degree of
simplifications in a conventional classical force field, even the
match with the temperature that the force field was parameterized for
may be limited.
axel.