Dear lammps user,
I am using “fix adapt” to scale the non-bonded interactions. Actually I am using pair_style “lj/charmm/coul/long”.
For varying vdW interactions I am using four parameters “epsilon, eps14, sigma and sigma14” with fix adapt upto here everything is fine. But if I try to incorporate “scale” to vary coulombic interactions, I am getting the error
“ERROR: Fix adapt pair style param not supported (…/fix_adapt.cpp:208)”
The command that I am using for fix adapt is
fix 1 all adapt 1 pair lj/charmm/coul/long epsilon 13 13 v_scale_vdw pair lj/charmm/coul/long eps14 13 13 v_scale_vdw pair lj/charmm/coul/long sigma 13 13 v_scale_vdw pair lj/charmm/coul/long sigma14 13 13 v_scale_vdw pair lj/charmm/coul/long scale 13 13 v_scale_chg scale yes
fix 2 mobile adapt 1 kspace v_scale_chg scale yes # scaling for kspace.
Here I have two doubts:
If “scale” parameter is not supported with fix adapt of pair_style “lj/charmm/coul/long” then how one can scale coulombic interactions in this case ?
Moreover for vdW interactions scaling, do I have to consider four parameters epsilon, eps14, sigma and sigma14 ?
or only two parameters related to energy, epsilon and eps14 are sufficient ? as I have seen some cases in which authors have used only energy term i.e., “epsilon” for scaling of Vdw interactions in case of 'pair_style lj/cut".
Thank you in advance,