PARATEMP

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.

SHORT

If activited, this option avoids to write the average properties along the MDPT run in the deMon.out files

LINEAR

Linear distribution of temperatures between TMINIMUM and TMAXIMUM. The default is an exponential distribution.

TMAXIMUM=

Maximum temperature of the MPDT algorithm

TMINIMUM=

Miminum temperature of the MPDT algorithm

NUMREP=

Number of replicas in the MPDT algorithm

EXSTEP=

Numbef MD STEPS between MDPT exchanges

NBREQ=

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.