lj/cut Pair style - Fix adapt

Hi Steve and lammps users,

I have read the online document of the command ‘fix adapt’ (http://lammps.sandia.gov/doc/fix_adapt.html).
It looks like that for the ‘pair lj/cut’ style, only the parameter for ‘epsilon’ can be changed by using ‘fix adapt’.
I am wondering that if I want to change the ‘sigma’ parameter, instead of the ‘epsilon’, what should I do?
Do I need just change the extract() method in the ‘pair_lj_cut.cpp’ file, without changing the ‘fix_adapt.cpp’ file?
Your comments/suggestions are highly appreciated.

All my best,

yes, I think that should work. Let me
know if it doesn't.

Steve

Just added the hook for sigma in pair lj/cut - it should
be in one of the recent patches.

Steve

Hi Steve,

Thank you very much for your reply and implementation.
I have modified the extract() in ‘pair_lj_cut.cpp’. It works well for me.
I have a following question. Can you use this method (fix adapt) to change the bond/angle/dihedral interactions during the simulation?

All my best,

In principle, yes. But options would have to
be added to fix adapt, to vary bond/angle/etc params.
Right now it is only pair and atom params.

You can look at the fix restrain command which may
do what you want.

Steve