WHAM


Function

WHAM contains a procedure for analysing constraint data generated during a molecular simulation using the weighted histogram analysis method.

The procedure in this module, which is called WHAM_ANALYSE, was formerly in the module ENERGY_EXTRA and called UMBRELLA_WHAM. The subroutines are identical except for the name change. The use of the procedure is fully explained in chapter 10 of the book A Practical Introduction to the Simulation of Molecular Systems.

Dependencies

Module Variables
CONSTANTS R
DEFINITIONS DP
FILES NEXT_UNIT
IO_UNITS OUTPUT
STATUS ERROR


Public Variables

None.

Public Procedures

There is a single public subroutine in this module.

SubroutinePurpose
WHAM_ANALYSE Generate a one-dimensional potential of mean force (PMF) using the WHAM algorithm.


WHAM_ANALYSE

Argument Type Intent Optional Purpose
DATA Character ( Len = * ) (:) In No The names of the data files.
NBINS Integer In No The number of bins to use in the histogram analysis.
T Real In No The temperature at which the PMF is to be determined.
CONVERGENCE Real In Yes The convergence criterion for solving the WHAM equations.
ITERATIONS Integer In Yes The maximum number of iterations to perform when solving the WHAM equations.
PRINT Logical In Yes The flag for whether to print details of the solution of the WHAM equations.


Error Meaning
I/O Error on scratch file. There is a problem opening the scratch file needed by the subroutine.
I/O Error on data file. There is a problem opening one of the specified data files.



Stability

The ability to do multidimensional analyses may be added. Otherwise, stable.



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