v2021.7-fda2.11

annual GROMACS update

v2020.4-fda2.11

See https://github.com/HITS-MBM/gromacs-fda/milestone/8?closed=1

What's Changed

• #39: fix improper dihedrals
• #42: typos in fda-manual.pdf
• #43: Wrong stress values in pdb file using fda_view_stress
• #48: fix residue coordinates by aligning index group
• #49: pfa file required using residue-based fda_shortest_path
• #50: fix residue coordinates by aligning index group
• #51: Threshold value of force and averaging

Full Changelog: v2020.4-fda2.10.2...v2020.4-fda2.11
Milestone 2.11: https://github.com/HITS-MBM/gromacs-fda/milestone/8?closed=1

v2020.4-fda2.10.2

Bugfix release

• #37: Wrong atom indices using CMAP dihedrals

v2020.3-fda2.10.1

Bugfix release

Merge of branch ‘release-2019-fda'.

v2020.3-fda2.10

Merge tag 'v2020.3' into release-2020-fda

GROMACS version 2020.3

v2020-fda2.10

• Merge with GROMACS 2020 (#31)
• Add new bonded interactions: cmap_dihs, angres, angresz, restrangles, restrdihs, cbtdihs, ta_disres, orires
• Remove group cut-off scheme
• Remove energy group exclusions (#27)
• Fix #28: fda_graph option 'big' doesn't work
• Fix #29: Static boost libraries are not available in fedora
• Fix #34: Pointless check of equality of residue points between index and pfr file
• Fix #35: fda_graph exit with "Error in insertPDBInfo"

v2019.3-fda2.9.1

• #23: fda_graph positions are wrong using gro-file as input structure
• #24: fda_graph: file opening error if option -diff is not used
• #26: Add option to ignore unsupported bond potentials

v2018.7-fda2.9.1

• #23: fda_graph positions are wrong using gro-file as input structure
• #24: fda_graph: file opening error if option -diff is not used
• #26: Add option to ignore unsupported bond potentials

release gromacs v2018.2 with fda 2.9

• Binary data format (#17)
• Nonbonded verlet SIMD kernels (#16)
• Option for punctual stress per residue to normalize the values by number of atoms (#19)
• Changing option of fda analysis modules from -traj into -f

release gromacs v2018.2 with fda 2.8.2

v2018.2-fda2.8.2

release gromacs v2018.2 with fda 2.8.2