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- 8 commits
- 17 files changed
- 3 contributors
Commits on Feb 7, 2022
Commits on Feb 15, 2022
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Reading a Gromacs topology fails with insertion code or negative numb…
…er (#1222) * reading gromacs topologies with insertion codes fixed * reading gromacs topologies with insertion codes and negative number fixed * using conditional instead of try-except clause Co-authored-by: Jason Swails <jason.swails@gmail.com>
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* halogen mbondi radii * charmm radii Co-authored-by: marioernestovaldes <marioe911116@gmail.com> Co-authored-by: Jason Swails <jason.swails@gmail.com>
3 people authoredFeb 15, 2022
Commits on Feb 18, 2022
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Fix AmberParm.from_structure with CMAPs v3.4 (#1234)
* Add a test that fails with the current bug * Fix the bug
Commits on Mar 24, 2022
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Added 3D-RISM with sander to mdin (#1239)
* Added mdin 3D-RISM with sander * improved 3D-RISM mdin * added pytest for 3D-RISM mdin
Commits on May 30, 2022
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write PDB conect records for S-S bridges and HETATM (#1240)
* write PDB conect records for S-S bridges and HETATM * Added conect test Co-authored-by: Jason Swails <jason.swails@gmail.com>
Commits on Jan 17, 2023
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Fix bug for nbfix/chamber in ParmEd v3.4 (#1282)
* Fix bug for nbfix/chamber in ParmEd v3.4 * Remove visualization tests
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