md_utils 0.3.0

Utility scripts for MD data

Utility scripts for MD data

• Free software: BSD license

• Documentation: https://md_utils.readthedocs.org.

Features

• fes_combo: Combines multiple FES output files into a single file so that the

  first column’s value is sequential. Files with higher starting index numbers are favored.

• wham_split: Breaks wham input into increasingly smaller blocks (divide initial

  data set by 2, then 3, 4…) and creates wham input (meta) files and submit scripts

• wham_rad: Calculates the radially-corrected free energy values from WHAM output

• calc_pka: From the wham_rad output, calculates the pKa

0.3.0 (2015-09-07)

• Added wham_block.py

• Added wham_split.py

• Refactored common code to common and wham modules.

History

0.2.0 (2015-09-03)

• Added wham_rad.py

0.1.0 (2015-09-01)

• Renamed to md_utils

• Added fes_combo.py