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.
Module | Variables |
---|---|
CONSTANTS | R |
DEFINITIONS | DP |
FILES | NEXT_UNIT |
IO_UNITS | OUTPUT |
STATUS | ERROR |
None.
There is a single public subroutine in this module.
Subroutine | Purpose |
---|---|
WHAM_ANALYSE | Generate a one-dimensional potential of mean force (PMF) using the WHAM algorithm. |
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. |
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. |
The ability to do multidimensional analyses may be added. Otherwise, stable.