peptidesim - v0.51

Bug Fixed - Fixed density computation

- Python
Published by whitead almost 6 years ago

peptidesim - v0.5

New Features

• Automated creation of cs2backbone data directory
• Reweighting analysis functions
• Added Ramachandran post-processing plotting utility

Enhancements

• Added tutorials
• Added EDS load/plot utilities
• Moved some methods from scripts to be standard
• No longer generates files in root directory
• More job interrupt resiliency
• Allowed kwargs to be updated when restarting
• New input examples
• Removed unused config code

- Python
Published by whitead almost 6 years ago

peptidesim - v0.4

Enhancements

• Pickling is handled by peptidesim
• Tests run significantly faster on bluehive
• You can now print peptidesim objects
• Removed unused code/features

- Python
Published by whitead over 6 years ago

peptidesim - v0.3

New Features

• Added method assert chemical shift validity for biasing

Enhancements

• Updated to python3
• Added documentation examples
• Updated highest supported gromacs version to 2019 and plumed 2.6

Bug Fixes

• CPT files are now synched when doing replica-exchange
• Dependencies are now set and pinned
• EDS Bias restarts can work now beyond 2 restarts

- Python
Published by whitead over 6 years ago