# ti

Peform Gaussian quadrature integration for given DV/DL data sets.

<dset0> [<dset1> ...] {nq <n quad pts> | xvals <x values>}[name <set name>] [out <file>] [curveout <ti curve file>][nskip <#s to skip>][avgincrement <#> [avgmax <#>] [avgskip <#>]][bs_samples <samples> [bs_points <points>] [bs_seed <#>][bs_fac <factor>]]

Calculate free energy using DV/DL energies from thermodynamic integration.

The results of integration of the DV/DL curve will be written to <file>, while the curves themselves will be written to <ti curve file>.Use ‘nq’ to specify number of Gaussian quadrature points; otherwise the lambda values should be specified by ‘xvals’, where <x values> is a comma-separated list.

If ‘nskip’ is specified (where <# to skip> may be a comma-separated list of numbers) the average DV/DL and final free energy will be calculated skipping over the specified number(s) of points.

If ‘avgincrement’ is specified the average DV/DL and final free energy will be calculated from incremental averages.

If ‘bs_samples’ is specified the average DV/DL will be calcuated in bootstrap fashion using <points> for <samples> samples.

If <points> is not specified use the data size times <factor> points.