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SETUP

NAME
SETUP - Define the scaling in a REM simulation.
SYNOPSIS
SETUP   scale1   [ scale2    scale3 ]   irest
DESCRIPTION
The SETUP command is used to define the lowest scaling factor(s) (i.e the highest temperature) of the last replica. The number of replicas in the REMD simulations are equal to the number of processors passed to the MPI routines (nprocs). The spacing bewteen the replicas is controlled by the irest integer. If only the scale1 real parameter is specified, an equal scaling is applied to all parts of the potential. If the three parameters scale1, scale2, scale3 are specified, then scale1 refers to the bending, stretching and improper torsional potential, scale2 to the (proper) torsional potential and to the 14 non-bonded interactions and finally scale3 refers to the non bonded potential.NB: when the Ewald summation is used scale3 scales only the direct (short-ranged) part of the electrostatic interactions and the (long-ranged) reciprocal part has a scaling factor of 1.0 (i.e. these interaction are not scaled). If irest=0, the run is restarted from a previous one. This implies that i) the directories PARXXXX are present and are equal in number to nprocs as specified in the mpiexec/mpirun command and that ii) each of these nprocs directories contains the PARA_RESTART file bearing the current replica index and the corresponding scaling factors.

If irest$\ne 0 $ then the run refers to a cold start from scratch and

EXAMPLES
SETUP 1.0 1.0 0.6 1
Scales only the non bonded potential (direct part) using a geometric progression.
DEFAULTS
SETUP 1.0 1.0 1.0 1


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next up previous contents index
Next: &RUN Up: &REM Previous: SEGMENT   Contents   Index