[lammps-users] excess chemical potential

Dear developers and users,
I have a question about LAMMPS, i.e. can the LAMMPS simulate the excess chemical potential in the NPT ensemble?

With best regards,

I'll let Aidan answer this ... you probably need to
give more details of what you want to do.


2011/2/17 bingcyang <[email protected]>:

The short answer is "no". That would normally require Widom insertions of
the atom or molecule, which is very awkward to do in a spatial parallel MD
code running a gazillion different styles of potentials. Some crazy people
did it a long time ago, in previous incarnation of LAMMPS that they called
LADERA, and they were never heard from again.

However, there are ways to get at the chemical potential indirectly using
thermodynamic integration, either by integrating a thermodynamic property
such as pressure, or by slowly turning on an interaction, using fix adapt.