Hybrid pair styles with multiple references using compute fep command

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1

Dear professor Agilio,

First of all, please let me thank you for inclusion of FEP code in the LAMMPS distribution.

Is it possible to use hybrid pair styles with multiple references to the same pair style using compute fep command? I did not find any information in the LAMMPS Documentation (or maybe I am missing something).

Thank you,

Paulo

2

Dear professor Agilio,

First of all, please let me thank you for inclusion of FEP code in the
LAMMPS distribution.

Is it possible to use hybrid pair styles with multiple references to the
same pair style using compute fep command? I did not find any information
in the LAMMPS Documentation (or maybe I am missing something).

​paolo,

there is a simple workaround for this for as long as you are compiling your
own LAMMPS executable.

e.g. if you want to use lj/cut multiple times, you can just change in the
header file pair_lj_cut.h the line

PairStyle(lj/cut,PairLJCut)

into:

PairStyle(lj/cut,PairLJCut)
PairStyle(lj/cut/1,PairLJCut)
PairStyle(lj/cut/2,PairLJCut)
PairStyle(lj/cut/3,PairLJCut)

and then recompile. now you have four differently named pair styles:
lj/cut, lj/cut/1, lj/cut/2, and lj/cut/3, yet they all call the same C++
code.

axel.

3

Thank you so much Axel !