Issues

• Reporting a vulnerability

  michellab/Sire#427 · Filter by author igibek opened on Apr 10, 2023

• Light color theme (new website) not working?

  michellab/Sire#423 · Filter by author kexul opened on Jan 11, 2023
  5

• WaterSwap throws SireError

  michellab/Sire#421 · Filter by author SofiaBariami opened on Jan 4, 2023
  2

• Unable to read GROMACS amber14sb topology

  michellab/Sire#413 · Filter by author lohedges opened on Nov 4, 2022
  2

• How to handle HETATM records in PDB files

  michellab/Sire#409 · Filter by author lohedges opened on Oct 24, 2022
  3

• Broken dummy atoms logic in SOMD

  2023.0bug
  michellab/Sire#408 · Filter by author jmichel80 opened on Oct 7, 2022
  23

  

• No way to expose full C++ backtrace to Python

  2023.0
  michellab/Sire#405 · Filter by author lohedges opened on Oct 3, 2022
  2

• Add support for CMAP terms and chamber files

  michellab/Sire#400 · Filter by author chryswoods opened on Aug 25, 2022 · 2023.X
  2

  

• UserWarning: SireError::incomplete_code error in tutorial

  michellab/Sire#396 · Filter by author spadavec opened on Aug 10, 2022
  2

• pymbar 4.0

  michellab/Sire#395 · Filter by author lohedges opened on Jul 21, 2022
  2

• A basic implementation of virtual sites in SOMD/OpenMM

  help wanted
  michellab/Sire#384 · Filter by author bieniekmateusz opened on May 17, 2022
  3

• TI Gives Non-Zero Free Energy Change with Dummy Perturbation

  bug
  michellab/Sire#383 · Filter by author fjclark opened on May 8, 2022
  5

• LJ Correction Gives -inf

  bug
  michellab/Sire#372 · Filter by author fjclark opened on Feb 23, 2022
  8

• Numerical instability at 4 fs with the LangevinMiddleIntegrator

  michellab/Sire#370 · Filter by author msuruzhon opened on Feb 17, 2022
  19

• Molecule numbers from AMBER parmtop/inpcrd start with 2

  michellab/Sire#369 · Filter by author halx opened on Feb 15, 2022
  7

• Scale factors lost converting from AMBER to GROMACS

  michellab/Sire#337 · Filter by author jthorton opened on Jan 26, 2021
  15

• Reading/using virtual sites automatically

  michellab/Sire#331 · Filter by author SofiaBariami opened on Nov 16, 2020
  3

• SOMD version

  michellab/Sire#327 · Filter by author jmichel80 opened on Oct 2, 2020
  

• SOMD refactoring

  enhancementhelp wantedquestionwishlist
  michellab/Sire#324 · Filter by author lohedges opened on Sep 2, 2020
  3

• Cell representation in DCDFile.py

  question
  michellab/Sire#323 · Filter by author lohedges opened on Sep 2, 2020
  2

  

• Building Sire on Power9 architecture

  michellab/Sire#320 · Filter by author djcole56 opened on Aug 7, 2020
  18

• output energy data in SOMD

  michellab/Sire#305 · Filter by author ElsaDsml opened on Jan 20, 2020

• subsampling energies in somd-freenrg

  michellab/Sire#304 · Filter by author ElSmaele opened on Jan 20, 2020

• Virtual Sites Implementation

  michellab/Sire#299 · Filter by author SofiaBariami opened on Oct 24, 2019
  5

• Handling SYBYL atom type in Mol2 parser

  enhancementhelp wantedwishlist
  michellab/Sire#291 · Filter by author ppxasjsm opened on Aug 28, 2019
  3