(no subject)

Dear lammps users,

I wanted to ask, mostly to the developer of the soft-core version of the potentials. On the documentation is said that soft potentials supports mixing with pair modify, however then is not possible to use the fix/adapt fep or compute fep regarding the mixed interaction right? The interaction coefficient must be explicetely imposed in the script?

for instance

pair_style hybrid lj/cut/coul/long/soft 1 0.5 10 15.0 10.0 etc

pair_coeff 1 1 lj/cut/coul/long/soft 0.5 3 1.0
pair_coeff 2 2 lj/cut/coul/long/soft 0.6 3.1 1.0

pair_modify pair lj/cut/coul/long/soft mix geometric

fix adapt all adapt fep {Nadapt} pair lj/cut/coul/long/soft lambda 1 2 v_lambda compute FEP all fep {Temp} pair lj/cut/coul/long/soft lambda 1 2 v_lambda

It will not act since pair_coeff 1 2 is not explicitely reported? If someone knows this for sure i would like to have confirmation

Kind regards,
Lorenzo Chiavarini

The src/USER-FEP/README file has a list of authors and email addresses
that may be quickly seen than Agilio’s gmail address you CCd on this message.

Steve