PROFASI  Version 1.5
PeriodicObs

Options

of of BBRMSD
Evaluate the Observable BBRMSD with periodic box centered on the mesh points, and return the minimum value. The argument passed to "of" is the user specified alias for the other Observable.
mesh_sizemesh_size 5
During initialisation, PeriodicObs creates a mesh of 5X5X5 (in this case) points inside the current periodic box. During evaluation, it translates the box centre to each of these points, applies periodic boundary conditions and evaluates the given Observable. The return value is the minimum value found.

examples

new_obs PeriodicObs prg of rg; mesh_size 4
If rg is the alias for one of the Observables tracked by ObsHandler, this creates a new Observable prg, that is the minimum value of rg when the box centre is moved to 4X4X4 grid points.

See Also
prf::PeriodicObs

PROFASI: Protein Folding and Aggregation Simulator, Version 1.5
© (2005-2016) Anders Irbäck and Sandipan Mohanty
Documentation generated on Mon Jul 18 2016 using Doxygen version 1.8.2