Utility scripts for MD data
Project description
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
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