Perform a parallel-tempering molecular dynamics simulation. WARNING: to use this approach, the code has to be compiled using OpenMPI and the preprocessing option -DMPI. WARNING: in the actual implementation, one mpi process can handle only one replica.
Miminum temperature of the MPDT algorithm
Maximum temperature of the MPDT algorithm
Number of replicas in the MPDT algorithm
Number of points to indicate as equilibration after an MDPT exchange in the deMon.out file. These points are indicated by a 1.0 in the last column of the file.
Numbef MD STEPS between MDPT exchanges
If activited, this option avoids to write the average properties along the MDPT run in the deMon.out files
Linear distribution of temperatures between TMINIMUM and TMAXIMUM. The default is an exponential distribution.