issues
search
michellab
/
Sire
Sire Molecular Simulations Framework
http://siremol.org
GNU General Public License v3.0
95
stars
26
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Tracking down `invalid_key` error in Waterswap from `zmatrixmaker.applyTemplates`
#428
ljmartin
closed
1 year ago
4
Reporting a vulnerability
#427
igibek
opened
1 year ago
0
WaterSwap causes protein structure to become warped
#426
nigel-palmer-cresset
closed
1 year ago
5
Bugfix LJ Correction
#425
fjclark
closed
1 year ago
2
Bugfix Boresch Restraints
#424
fjclark
closed
1 year ago
0
Light color theme (new website) not working?
#423
kexul
opened
1 year ago
5
bugfix to make the position restraints code compatible with newer pyt…
#422
jmichel80
closed
1 year ago
2
WaterSwap throws SireError
#421
SofiaBariami
opened
1 year ago
2
Fix Boresch Analytical Correction
#420
fjclark
closed
1 year ago
0
2023.X code complete :-)
#419
chryswoods
closed
1 year ago
11
Merging devel into main for the 2023.0.1 and 2023.0.2 releases
#418
lohedges
closed
1 year ago
0
Windows builds are failing
#417
lohedges
closed
1 year ago
9
Fix Issues with Multiple Distance Restraints Code
#416
fjclark
closed
1 year ago
5
Revert "Support for PME in SOMD FEP"
#415
lohedges
closed
2 years ago
0
Update supported Python variants. (Drop py37 add py310.)
#414
lohedges
closed
1 year ago
2
Unable to read GROMACS amber14sb topology
#413
lohedges
opened
2 years ago
2
Support for PME in SOMD FEP
#412
lohedges
closed
2 years ago
3
Unable to read GROMACS amber14sb topology due to missing dihedral terms
#411
lohedges
closed
2 years ago
4
Fix somd 2023
#410
jmichel80
closed
2 years ago
0
How to handle HETATM records in PDB files
#409
lohedges
opened
2 years ago
3
Broken dummy atoms logic in SOMD
#408
jmichel80
opened
2 years ago
23
Unable to set velocity property at the atom level
#407
lohedges
closed
2 years ago
3
Inconsistent behaviour of toVector for Python-wrapped array-like atom properties
#406
lohedges
closed
2 years ago
3
No way to expose full C++ backtrace to Python
#405
lohedges
opened
2 years ago
2
Merging devel into main for the 2023.0.0 release
#404
lohedges
closed
2 years ago
2
Sire 2023.0.0 build issue on Ubuntu 18.04.4 LTS
#403
jmichel80
closed
2 years ago
13
Fix calculation of interval for DCD writing
#402
fjclark
closed
2 years ago
0
Feature Workshop
#401
fjclark
closed
2 years ago
0
Add support for CMAP terms and chamber files
#400
chryswoods
opened
2 years ago
2
Correct Writing of Steps to simfile.dat
#399
fjclark
closed
2 years ago
1
Feature pmefep
#398
jmichel80
closed
2 years ago
8
no lead parsers
#397
quantaosun
closed
2 years ago
4
UserWarning: SireError::incomplete_code error in tutorial
#396
spadavec
opened
2 years ago
2
pymbar 4.0
#395
lohedges
opened
2 years ago
2
Wrong signs when using Sire.Units.e_charge
#394
msuruzhon
closed
2 years ago
4
Modification of DCDFile Interval Calculation
#393
fjclark
closed
2 years ago
4
Boresch Restraints for Absolute Binding Free Energy Calculations
#392
fjclark
closed
1 year ago
9
Feature web (a.k.a Sire 2023.0.0)
#391
chryswoods
closed
2 years ago
1
Merging devel into main for the 2022.3.0 release
#390
lohedges
closed
2 years ago
1
Store original triclinic box vectors to ensure streaming works correctly
#389
lohedges
closed
2 years ago
0
Pickling issue with Sire.Units.GeneralUnit
#388
lohedges
closed
2 years ago
4
Velocities lost during read/write with Gro87 parser
#387
kexul
closed
2 years ago
7
macOS CI failures
#386
lohedges
closed
2 years ago
32
Unable to Run in Microcanonical Ensemble
#385
fjclark
closed
2 years ago
10
A basic implementation of virtual sites in SOMD/OpenMM
#384
bieniekmateusz
opened
2 years ago
3
TI Gives Non-Zero Free Energy Change with Dummy Perturbation
#383
fjclark
opened
2 years ago
5
Atomtypes with the sames name but different parameters are not preserved during merge
#382
msuruzhon
closed
2 years ago
21
RepExMove2 error
#381
shiyx409
closed
2 years ago
2
CI failures
#380
lohedges
closed
2 years ago
16
build issue
#379
jmichel80
closed
2 years ago
2
Next