Commits

History for

Commits on Feb 1, 2023

Post merge fixes.
lohedges
committed
91fc6dd

Commits on Jan 13, 2023

Merge remote-tracking branch 'michellab/devel' into feature_merge_sire_2023
Miroslav Suruzhon
committed
c3d76bf
Blacked new playground contributions. [ci skip]
lohedges
committed
8b7d476
Merge pull request #408 from michellab/feature-2023_0
lohedges
authored
ce19304

Commits on Jan 12, 2023

added examples of nodes for pre/equilibration of a protein-ligand complex
jmichel80
committed
244908f

Commits on Jan 11, 2023

Doc formatting
Miroslav Suruzhon
committed
2920b13

Commits on Jan 6, 2023

Blacken, then manually fix all docstring formatting inconsistencies.
lohedges
committed
1d80601

Commits on Jul 4, 2022

Had to switch fully over to the new module names as there was a weird edge case bug

Christopher Woods
authored and
Christopher Woods
committed
761968c

Commits on Apr 14, 2022

Updates following deprecation of "restrain_backbone" option.
lohedges
committed
181dced

Commits on Jan 26, 2022

Update docs to reflect move to GitHub actions for CI.
lohedges
committed
28a6e90

Commits on Dec 8, 2021

Commits on Aug 8, 2019

Update nodes and demos to faster molecule indexing API. ***NO_CI***
lohedges
committed
6533ef1

Commits on Aug 6, 2019

Fix corrupt file and bring inline with prepareFEP.py script. ***NO_CI***
lohedges
committed
57f8fc3
- added a missing parenthesis
ptosco
committed
c450509

Commits on Aug 1, 2019

Updated node with option to allow ring size changes during perturbation.
lohedges
committed
a16d0b5

Commits on Jun 18, 2019

Use Sire AtomIdx for output mapping.
lohedges
committed
48ebd2c
Update to latest BioSimSpace._SireWrappers API changes.
lohedges
committed
ecd7a15

Commits on Jun 5, 2019

Updated name of SOMD output zip file. ***NO_CI***
lohedges
committed
7be567c

Commits on Apr 30, 2019

Added timeout option. ***NO_CI***
lohedges
committed
1543c58
Deleted redundant print statement. ***NO_CI***
lohedges
committed
9938be4

Commits on Apr 29, 2019

Added option to allow ring breaking. ***NO_CI***
lohedges
committed
5f646d0

Commits on Apr 9, 2019

minor edits prepareFEP ***NO_CI***
jmichel80
committed
b757257

Commits on Apr 6, 2019

modified prepareFEP to not change coordinates of lig1 during mapping ***NO_CI***
jmichel80
committed
af60b26

Commits on Apr 3, 2019

Commits on Mar 19, 2019

switched back to RMSDalign and shorter timeout ***NO_CI***
jmichel80
committed
e56722f

Commits on Mar 15, 2019

***NO_CI*** playing around with gromacs an conformational analysis
ppxasjsm
committed
e47bd8e

Commits on Mar 14, 2019

using shell rather than boxsize
ppxasjsm
committed
11653a3
simple parametrisation solvation minimisation node ready for equilibration
ppxasjsm
committed
4141eea

Commits on Mar 13, 2019

updated mapping code and logger after recent bugfixes ***NO_CI***
jmichel80
committed
afca60b

Commits on Mar 11, 2019

Fix ligand alignment stage. ***NO_CI***
lohedges
committed
b1aecbf

Commits on Mar 9, 2019

Commits on Mar 5, 2019

Merge branch 'devel' of https://github.com/michellab/BioSimSpace into devel
jmichel80
committed
f721c3b