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OpenBioSim
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sire
Sire Molecular Simulations Framework
https://sire.openbiosim.org
GNU General Public License v3.0
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Fix #228
#229
lohedges
opened
2 weeks ago
6
[BUG] Issues with dummy atomtypes in perturbable GROMACS topologies
#228
lohedges
opened
2 weeks ago
0
[BUG] Issue with the approach described to combine EMLE and OpenMM-ML
#227
JMorado
closed
3 weeks ago
5
Port RF Boresch restraints to PME
#226
nigel-palmer-cresset
opened
3 weeks ago
2
Port RF torsion fix to PME code
#225
lohedges
opened
3 weeks ago
2
[BUG] GroTop parser doesn't read water bond and angle terms within #ifdef FLEXIBLE block
#224
noahharrison64
closed
4 weeks ago
8
Feature linux x86 wrappers
#223
lohedges
closed
1 month ago
0
Fix missing is_mechanical from (de)serialization and assignment opera…
#222
JMorado
closed
1 month ago
1
Use old rdkit-dev package in SireRDKit build
#221
skearnes
closed
1 month ago
8
Fix issues 213, 215, and 219
#220
lohedges
closed
1 month ago
2
[BUG] Undesired behaviour in systems with multiple perturbable molecules
#219
mb2055
closed
1 month ago
0
[BUG] Trajectories are not properly stored after `mols.delete_all_frames()` is called.
#218
mb2055
opened
1 month ago
2
Migrate rdkit-dev to librdkit-dev
#217
skearnes
closed
1 month ago
12
Fix issue #215
#216
lohedges
closed
1 month ago
16
Fix issue #213
#214
lohedges
closed
1 month ago
2
[BUG] IFBOX pointer not set correctly for triclinic boxes
#215
CHENFENG1020
closed
1 month ago
9
[BUG] OpenMMPMEFep wrappers aren't excluded when OpenMM is missing
#213
lohedges
closed
1 month ago
1
[BUG] SOMD "charge difference" option only works from the command-line
#212
lohedges
opened
1 month ago
0
Fix AtomMapping::alignTo when mapping an ion to a molecule
#211
lohedges
closed
1 month ago
3
Add function to create ions from AMBER templates
#210
lohedges
closed
1 month ago
2
now printing to stdout the identify of the water molecules that are p…
#209
jmichel80
closed
1 month ago
0
Improve logging of co-alchemical water perturbations in SOMD1
#208
jmichel80
closed
1 month ago
1
PR into main for 2024.2.0 release
#207
chryswoods
closed
2 months ago
0
Fix 199
#206
chryswoods
closed
2 months ago
0
Fix 202
#205
chryswoods
closed
2 months ago
0
Feature exclude opposite ghosts
#204
chryswoods
closed
2 months ago
3
[BUG] somd-freenrg is expanding the water box
#203
nigel-palmer-cresset
closed
2 months ago
9
[BUG] Inconsistent behaviour with reindexed molecules
#202
lohedges
closed
2 months ago
6
Fix issue #200
#201
lohedges
closed
2 months ago
0
[BUG] RDKit pin isn't strict enough
#200
lohedges
closed
2 months ago
0
[BUG] make_whole center kwarg not exposed
#199
lohedges
closed
2 months ago
1
Add map option to prevent peturbation of the LJ sigma value for ghost atoms
#198
lohedges
closed
3 months ago
4
[BUG] somd-freenrg.py fails with "Periodic box vectors must be in reduced form"
#197
nigel-palmer-cresset
closed
3 months ago
5
[BUG] AttributeError: 'EMLEEngine' object has no attribute 'get_forces'
#196
Lactoria-cornuta
closed
3 months ago
4
Fix issue #194
#195
lohedges
closed
3 months ago
2
[BUG] GroTop parser fails when position restraint include directives are present
#194
lohedges
closed
3 months ago
2
GROMACS host requirement is breaking macOS CI
#193
lohedges
closed
2 months ago
4
[BUG] mol.move().align() fails to align two proteins
#192
akalpokas
closed
2 months ago
3
Add trajectory sorting function
#191
chryswoods
opened
4 months ago
0
Fix issue #189
#190
lohedges
closed
4 months ago
1
[BUG] ForceFieldInfo sets incorrect cutoff from a TriclinicBox space
#189
Lactoria-cornuta
closed
4 months ago
8
Feature trajectory cache
#188
chryswoods
closed
4 months ago
5
Fix issue #186
#187
lohedges
closed
4 months ago
0
[BUG] sire.morph.create_from_pertfile doesn't assign different element properties to the end states
#186
lohedges
closed
4 months ago
0
Add "auto" constraints and then update tutorial
#185
chryswoods
closed
5 months ago
1
[BUG] Update cmake version as upcoming deprecation
#184
chryswoods
opened
5 months ago
2
Feature merge2
#183
chryswoods
closed
5 months ago
25
Fix ghosts are light
#182
chryswoods
closed
5 months ago
0
Backport fix 177
#181
chryswoods
closed
5 months ago
0
Fix issue #179
#180
lohedges
closed
5 months ago
0
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