[lammps-users] fix thermal/conductivity

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1

Dear all,
I’m calculating thermal conductivity of molecular crystals using fix thermal/conductivity. For flexible molecules, the atom exchange method works, but for molecules with constraints, the swap of velocities has to be done between center-of-mass of molecules. I wonder if anyone has amended this molecular swap method in LAMMPS. If not, I would probably give it a try, but I’m not an expert of C++, nor do I know LAMMPS code, any input from you is welcome.

Thanks.
Dong Wang

2

what kind of constraints are you topic about ?

3

like bond length constraints using SHAKE.

4

This would be non-trivial for large molecules, which span processors.
Why not do the calculation with flexible molecules, which are generally
better models anyway?

Steve