RedesignScience cvpack issues

RedesignScience / cvpack

Useful Collective Variables for OpenMM

https://redesignscience.github.io/cvpack/latest

MIT License

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issues

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Coordination CV for centre of mass as an atom

#102 sameersaurav closed 1 month ago
2
Improved shortest distance CV

#101 craabreu closed 4 months ago
0
Sets CollectiveVariable as first superclass to inherit from

#100 craabreu closed 4 months ago
0
Optimizes construction of attraction strength CVs

#99 craabreu closed 4 months ago
0
Fixes bug in effective mass calculation

#98 craabreu closed 4 months ago
0
Moves path CV specification to subpackage

#97 craabreu closed 4 months ago
0
Improves documentation of default values

#96 craabreu closed 4 months ago
0
Includes shortest distance collective variable

#95 craabreu closed 4 months ago
0
Fixes bug in path cv test

#94 craabreu closed 4 months ago
0
Includes PathCV that uses reference structures as milestones

#93 craabreu closed 4 months ago
0
Question about path CV

#92 gitkol closed 4 months ago
5
Removes self-inspection of constructor arguments

#91 craabreu closed 5 months ago
0
Allows attribute redirection to wrapped OpenMM forces

#90 craabreu closed 5 months ago
0
Introduces the `reporting` subpackage

#89 craabreu closed 5 months ago
0
Adds method to get default values of meta-cv parameters

#88 craabreu closed 5 months ago
0
Improves parameter handling in meta-collective variables

#87 craabreu closed 5 months ago
0
Converts numpy numbers to allow serialization

#86 craabreu closed 5 months ago
0
Removes dangerous class modification

#85 craabreu closed 5 months ago
0
Adds the ability to report context parameter values

#84 craabreu closed 5 months ago
0
Sets Reporter as standalone class

#83 craabreu closed 5 months ago
0
Includes a collective variable reporter for OpenMM simulations

#82 craabreu closed 5 months ago
0
Exposes the base `CollectiveVariable` class

#81 craabreu closed 5 months ago
0
Allows global parameters to be used in custom functions

#80 craabreu closed 5 months ago
0
Automatically replace non-serializable objects at CV registry

#79 craabreu closed 5 months ago
0
Lower and upper bound specification required for periodic CVs

#78 craabreu closed 5 months ago
0
Moves unit and serialization functionalities to subpackages

#77 craabreu closed 5 months ago
0
Implements a class for meta-collective variables

#76 craabreu closed 5 months ago
0
Fixes normalization issue in RMSD-content CVs

#75 craabreu closed 5 months ago
0
Allows defining CV names at construction time

#74 craabreu closed 5 months ago
0
A Bug in HelixRMSDContent

#73 JinyinZha closed 5 months ago
1
Improves handling of units of measurement

#72 craabreu closed 5 months ago
0
Improves public API

#71 craabreu closed 5 months ago
0
Improves registration of serializable objects

#70 craabreu closed 5 months ago
0
Removes 'digits' option from CV evaluators (breaks API)

#69 craabreu closed 5 months ago
0
Fixes issue with PathInCVSpace

#68 craabreu closed 6 months ago
0
Includes wrapper for converting OpenMM Force objects into CVPack CVs

#67 craabreu closed 6 months ago
0
Adds option to scale attraction strength of contrasting group

#66 craabreu closed 6 months ago
0
Disregards contrast-group attraction when computing reference value

#65 craabreu closed 6 months ago
0
Adds contrast-group option to AttractionStrength

#64 craabreu closed 6 months ago
0
Adds collective variable for measuring path progress/deviation in CV space

#63 craabreu closed 6 months ago
0
Defines periods of periodic collective variables

#62 craabreu closed 7 months ago
0
Fixes issue with multiple custom functions

#61 craabreu closed 7 months ago
0
Adds includeHydrogens option in ResidueCoordination

#60 craabreu closed 7 months ago
0
Provides safe YAML serialization

#59 craabreu closed 7 months ago
0
Fix GH actions workflows

#58 craabreu closed 7 months ago
0
Sets up deployment of version-specific documentation

#57 craabreu closed 7 months ago
0
Makes RMSD compatible with CompositeRMSD (breaks API)

#56 craabreu closed 7 months ago
0
Code cleanup

#55 craabreu closed 7 months ago
0
Implements composite RMSD with concerted-rotation alignment

#54 craabreu closed 7 months ago
0
Fixes GH Actions workflows

#53 craabreu closed 7 months ago
0