Hello,
I want to use:
pair_style lj/cut/coul/long
pair_coeff ?
I would like to know if there is a text/literature where pair_coeff for a pair of atoms are tabulated ? I am trying to calculate some polymer properties ?
Thanks,
Vivek
Hello,
I want to use:
pair_style lj/cut/coul/long
pair_coeff ?
I would like to know if there is a text/literature where pair_coeff for a
pair of atoms are tabulated ? I am trying to calculate some polymer
properties ?
there are a ton of publications providing force field parameters.
however, those are strongly dependent on _what_ kind of polymer
you want to study and then atoms are grouped into specific atom
types for atoms in specific environments. for generic atom A and
atom B you would need some kind of ab initio method (which
lj/cut/coul/long is not).
what you have to look for at _other_ studies on polymers made from
the same kind of monomers and if you cannot find that, you may
even need to learn how to parameterize for yourself (which is very
time consuming and can turn into some kind of black art).
there is no "one location that has all the information", since there
are far too many different problems that require different parameters.
axel.