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Issues list

Building Sire on Power9 architecture
#320 opened Aug 7, 2020 by djcole56
18
Windows package enhancement wishlist
#274 opened May 3, 2019 by lohedges 2019.3.0
@lohedges
Sire website enhancement wishlist
#275 opened May 3, 2019 by lohedges 2019.3.0
@lohedges @chryswoods
3
Support for Charmm forcefields in AMBER format with CMAP corrections wishlist
#276 opened May 8, 2019 by ppxasjsm
Random test_amberparams failure during Azure Pipeline
#277 opened May 17, 2019 by lohedges
4
Can't manipulate system loaded from SOMD s3 restart file bug help wanted
#281 opened Jul 26, 2019 by lohedges
Mismatch in number of trajectory frames in SOMD DCD file bug help wanted
#282 opened Jul 26, 2019 by lohedges
1
Remove water topology naming restriction required by SOMD enhancement help wanted wishlist
#287 opened Aug 13, 2019 by lohedges
@lohedges @jmichel80
Identify perturbed atoms by index/number rather than by name enhancement question wishlist
#288 opened Aug 13, 2019 by lohedges
@lohedges @jmichel80
3
Handling SYBYL atom type in Mol2 parser enhancement help wanted wishlist
#291 opened Aug 28, 2019 by ppxasjsm
@lohedges
3
Virtual Sites Implementation
#299 opened Oct 24, 2019 by SofiaBariami
5
subsampling energies in somd-freenrg
#304 opened Jan 20, 2020 by ElSmaele
SOMD example config gives incorrect units for parameters
#229 opened Oct 2, 2018 by lohedges 2019.3.0
@lohedges @ppxasjsm
2
output energy data in SOMD
#305 opened Jan 20, 2020 by ElsaDsml
Cell representation in DCDFile.py question
#323 opened Sep 2, 2020 by lohedges
@jmichel80
2
SOMD refactoring enhancement help wanted question wishlist
#324 opened Sep 2, 2020 by lohedges
3
SOMD version
#327 opened Oct 2, 2020 by jmichel80
@jmichel80
Reading/using virtual sites automatically
#331 opened Nov 16, 2020 by SofiaBariami
3
Scale factors lost converting from AMBER to GROMACS
#337 opened Jan 26, 2021 by jthorton
15
Molecule numbers from AMBER parmtop/inpcrd start with 2
#369 opened Feb 15, 2022 by halx
7
Numerical instability at 4 fs with the LangevinMiddleIntegrator
#370 opened Feb 17, 2022 by msuruzhon
19
LJ Correction Gives -inf bug
#372 opened Feb 23, 2022 by fjclark
1
8
TI Gives Non-Zero Free Energy Change with Dummy Perturbation bug
#383 opened May 8, 2022 by fjclark
5
A basic implementation of virtual sites in SOMD/OpenMM help wanted
#384 opened May 17, 2022 by bieniekmateusz
3
Reporting a vulnerability
#427 opened Apr 10, 2023 by igibek
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