choderalab protons issues

choderalab / protons

OpenMM testbed for constant-pH methodologies.

http://protons.readthedocs.io/

MIT License

20 stars 13 forks source link

issues

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Removed travis CI config file

#144 mikemhenry closed 3 years ago
0
Feature/cli toml

#143 bas-rustenburg closed 5 years ago
3
Bugfix: Pass sampling method to protondrive

#142 bas-rustenburg closed 5 years ago
1
Storing NCMC coordinates

#141 bas-rustenburg closed 5 years ago
0
Update master to latest release.

#140 bas-rustenburg closed 5 years ago
0
New features for scripts, and refactoring of ions and MC sampling code

#139 bas-rustenburg closed 5 years ago
1
Fixes and extensions for ligand parameterization

#138 bas-rustenburg closed 5 years ago
0
Fix the title of molecules used for charges

#137 bas-rustenburg closed 5 years ago
0
Ligand parameterization update

#136 bas-rustenburg closed 5 years ago
0
Hotfix: pin openmm version for build

#135 bas-rustenburg closed 5 years ago
0
Release 0.0.1a5

#134 bas-rustenburg closed 5 years ago
0
Feature: Script updates for calibration and regular runs

#133 bas-rustenburg closed 5 years ago
1
Hotfix for histogram counts

#132 bas-rustenburg closed 5 years ago
0
Update preparation script to use new SAMS stage options

#131 bas-rustenburg closed 5 years ago
0
Expanding calibration features and bugfixes to calibration code

#130 bas-rustenburg closed 5 years ago
2
Create LICENSE

#129 bas-rustenburg closed 5 years ago
0
Add LICENSE file

#128 jchodera closed 5 years ago
0
Renaming of <Protons/> ffxml block for consistency.

#127 bas-rustenburg opened 6 years ago
0
Array copy bugfix

#126 bas-rustenburg closed 6 years ago
3
Clean and expand calibration system set up

#125 bas-rustenburg closed 6 years ago
1
Ions are accumulating over the course of several NCMC protocols

#124 bas-rustenburg closed 5 years ago
1
Ligand test fixes

#123 bas-rustenburg closed 6 years ago
4
Fixes to NCMC procedures and logging infrastructure

#122 bas-rustenburg closed 6 years ago
3
Fix major bug in ncmc protocol for ions

#121 bas-rustenburg closed 6 years ago
1
Version management using versioneer

#120 bas-rustenburg closed 6 years ago
2
Add function for extracting work distributions

#119 bas-rustenburg closed 6 years ago
3
Ligand parameterization updates

#118 bas-rustenburg closed 6 years ago
1
Abl benchmarks

#117 bas-rustenburg opened 6 years ago
1
Potential bug or expected behavior in SAMS?

#116 bas-rustenburg closed 5 years ago
2
Chen-Roux ions scheme

#115 bas-rustenburg closed 6 years ago
1
Tweak plots

#114 bas-rustenburg closed 7 years ago
3
Implement maintaining charge neutrality through saltswap

#113 bas-rustenburg closed 7 years ago
3
Checkpointing feature and pH fix [WIP]

#112 bas-rustenburg closed 7 years ago
3
Handle syn- and anti- protons for carboxylic acids in ligands

#111 jchodera opened 7 years ago
0
Calibration plotting tweaks

#110 bas-rustenburg opened 7 years ago
0
Add analysis module

#109 bas-rustenburg closed 7 years ago
4
Could protons be used for membrane proteins?

#108 yongwangCPH opened 7 years ago
2
Decide on rest of figures for paper

#107 jchodera opened 7 years ago
1
Decide on simulation settings:

#106 bas-rustenburg opened 7 years ago
0
Clean the data repo

#105 bas-rustenburg opened 7 years ago
0
Add counter-ion swaps for maintaining charge neutrality

#104 bas-rustenburg closed 7 years ago
4
Update the documentation.

#103 bas-rustenburg opened 7 years ago
1
Add adjust-to-pH feature

#102 bas-rustenburg opened 7 years ago
0
Automated plotting module

#101 bas-rustenburg opened 7 years ago
0
Create a module for BAR analysis of calibration data

#100 bas-rustenburg opened 7 years ago
0
Remove QuantifiedCode badge

#99 bas-rustenburg closed 7 years ago
1
Bring documentation up to date

#98 bas-rustenburg closed 7 years ago
2
API changes and bugfixes for production

#97 bas-rustenburg closed 7 years ago
1
Add movie-making scripts

#96 jchodera opened 7 years ago
3
Don't need to pass ffxml file to constructor

#95 jchodera opened 7 years ago
0