Dear lammps users,
I have a question about parallel tempering (REMD) simulations in lammps.
As far as I understand, through it's "temper" command lammps supports
constant volume replica exchange only. This seems to be the case after
looking at "temper.cpp", where the acceptance criteria is coded as
(pe1-pe2)(1/T1 - 1/T2). I would like to change this to the acceptance
criteria for constant pressure. In order to do this I would need to access the following variables in the C++ code:
P1, P2, V1, V2, T1', T2', N,
where P1 and P2 are the pressures, V1 and V2 are the volumes, T1' and
T2' are instantaneous temperatures in the two replicas and N is the
number of particles.
If this is not too long, can you please describe how to access these
quantities in the C++ code. Otherwise, can you please point me to the
Nickolay V. Shestopalov