PRINT_WHAM

 NAME
PRINT_WHAM – Print out data needed for reweighting the configurations of all ensembles on a target state.

 SYNOPSIS
PRINT_WHAM freq_print

 DESCRIPTION
Save data necessary for reweighting by “weighted histogram analysis method”[107] (WHAM) every freq_print fs in the file SGE_WHAM. In the serial version of ORAC, this file is written in the working directory. In the parallel version it is written in the PARXXXX directories. If a Hamiltonian SGE simulation is performed, then the file reports the 3 unscaled potential energy terms ( ${\mathbf v}(x)$ vector of Eq. 6.15) that are subject to scaling (see command SETUP above). In a SGE simulation in the space of collective coordinates, instead of ${\mathbf v}(x)$, the file reports the index of (bond, bending, torsion) coordinate, the equilibrium value corresponding to the current ensemble ($\lambda_n$ in Eq. 6.16) and the current value of the coordinate ($r$ in Eq. 6.16).

 EXAMPLES
PRINT_WHAM 1000
Print data every 1000 fs.

 DEFAULTS
No data are printed.