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
Behavior of Logic_mix_lam
#378
kexul
closed
2 years ago
4
Feature SDF
#377
chryswoods
closed
2 years ago
10
Merging devel into main for the 2022.2.0 release
#376
lohedges
closed
2 years ago
0
Error compiling program: default_program
#375
msuruzhon
closed
2 years ago
14
Fix issues Atom Ordering Issues with centerSolute and setupDistanceRestraints
#374
fjclark
closed
2 years ago
6
Analyse_freenrg mbar Gives Inconsistent Overlap
#373
fjclark
closed
2 years ago
4
LJ Correction Gives -inf
#372
fjclark
opened
2 years ago
8
Format of solvent pointers
#371
kexul
closed
2 years ago
7
Numerical instability at 4 fs with the LangevinMiddleIntegrator
#370
msuruzhon
opened
2 years ago
19
Molecule numbers from AMBER parmtop/inpcrd start with 2
#369
halx
opened
2 years ago
7
possible bug in SOMD
#368
jmichel80
closed
2 years ago
1
Merging devel into main for the 2022.1.0 release
#367
lohedges
closed
2 years ago
0
Feature apple m1
#366
chryswoods
closed
2 years ago
0
compilation error with latest devel branch on ubuntu 20.04
#365
jmichel80
closed
2 years ago
3
Implement of soft bond potential
#364
kexul
closed
12 months ago
3
Feature m1 mac
#363
chryswoods
closed
2 years ago
15
Added support for LangevinMiddleIntegrator
#362
msuruzhon
closed
2 years ago
5
first conda issue of the year
#361
jmichel80
closed
2 years ago
6
Build issues following update to macOS 10.15 image
#360
lohedges
closed
2 years ago
11
Fix bug causing distance restraints to be skipped if ligand not first in topology
#359
fjclark
closed
2 years ago
1
Update FreeEnergyAnalysis.py
#358
kexul
closed
2 years ago
3
The requested CUDA device could not be loaded
#357
kexul
closed
3 years ago
5
Enhanced sampling methods
#356
kexul
closed
3 years ago
3
compiling Sire on Ubuntu 20.04 ARM
#355
jmichel80
closed
2 years ago
14
Issues with Python wrapped SireMol::AtomProperty<QString> objects
#354
msuruzhon
closed
2 years ago
13
Protein Unfolding in SOMD
#353
fjclark
closed
3 years ago
19
Compiling the wrapper doesn't find the boost/python.hpp
#352
bieniekmateusz
closed
3 years ago
4
CUDA platform cannot be recognized by Sire in docker container
#351
kexul
closed
3 years ago
16
[feat_serialize] related issues compiling sire with compile sire
#350
ppxasjsm
closed
3 years ago
6
compile sire results in issue with miniconda
#349
ppxasjsm
closed
3 years ago
2
Create qube_to_PrmRst.py
#348
SofiaBariami
opened
3 years ago
6
OpenMM 7.5
#347
halx
closed
2 years ago
11
Fix conda installation instructions on siremol.org
#346
agrossfield
closed
3 years ago
6
SOMD failing to minimise and giving NaN
#345
mark-mackey-cresset
closed
3 years ago
27
broken download link
#344
jmichel80
closed
3 years ago
2
Fixed the sending of analytics data (broken since November 2020)
#343
chryswoods
closed
3 years ago
2
Incorrect Excluded Atoms
#342
SofiaBariami
closed
3 years ago
4
Deprecated / broken Python tools and scripts
#341
lohedges
closed
3 years ago
8
ttb/atomic.h deprecated
#340
lohedges
closed
3 years ago
4
Merging devel into master for the 2021.1.0 release
#339
lohedges
closed
3 years ago
0
Sire::IO::AmberPrm topology file giving strange MD results
#338
AdeleHardie
closed
3 years ago
103
Scale factors lost converting from AMBER to GROMACS
#337
jthorton
opened
3 years ago
15
AmberPrm writes incorrect NBONH and MBONA pointers for water topologies with virtual sites
#336
lohedges
closed
3 years ago
2
Broken Sire build: warning: libquadmath.so.0, needed by /home/lester/sire.app/lib/./libgfortran.so.5 not found
#335
lohedges
closed
3 years ago
9
Switching to conda-forge OpenMM
#334
lohedges
closed
2 years ago
3
AmberPrm uses incorrect NATYP pointer
#333
lohedges
closed
3 years ago
3
AmberPrm parser doesn't support water models with virtual sites
#332
lohedges
closed
3 years ago
0
Reading/using virtual sites automatically
#331
SofiaBariami
opened
4 years ago
3
Merging Qube-jm to devel
#330
SofiaBariami
closed
4 years ago
18
Roadmap to merge QUBE implementation in devel
#329
jmichel80
closed
3 years ago
4
Previous
Next