bauer/WHAM
1
0
Fork 0
mirror of https://github.com/dnlbauer/WHAM.git synced 2026-09-10 22:25:31 +00:00
Code Issues Packages Projects Releases Wiki Activity

README/LICENSE

Browse Source
This commit is contained in:
Daniel Bauer
2018-10-18 01:34:11 +02:00
parent 65a3306e36
commit b07ae58051
2 changed files with 699 additions and 6 deletions
Download Patch File Download Diff File Expand all files Collapse all files

31
README.md
View File

@@ -1,7 +1,26 @@
Weighted Histogram Analysis Methid (WHAM)
===
This is an fast implementation of the weighted histogram analysis method
written in Rust. It allows the calculation of multidimensional free energy profiles
from umbrella sampling simulations.
Features
---
- Fast, especially for small systems
- Multidimensional
- Unit tested
TODO
====
- Multithreading
- Error analysis
- Better error handling (file read/write)
- Better File I/O performance (file read in slow)
- integration tests
---
- Multithreading (?)
- Error analysis / bootstrapping
- Better error messages during file I/O
License
---
WHAM is licensed under the GPLv3 license. Please read the LICENSE file in this
repository for more information.
Parts of this work, especially some perfomance optimizations and the I/O format, are inspired by the
implementation of A. Grossfield (*Grossfield, Alan, "WHAM: the weighted histogram analysis method", http://membrane.urmc.rochester.edu/content/wham*).