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Pull request for Boresch restraint calculation. #304

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Merged
mjschnie merged 25 commits into from
Apr 16, 2026
Merged

Pull request for Boresch restraint calculation. #304

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67cfc3e
Added support to RBE Estimator to move select residues to discrete en…
acthiel212 Oct 23, 2025
fd9aa2d
Merge remote-tracking branch 'upstream/master'
acthiel212 Oct 31, 2025
495616b
Added Villin headpiece protein to resources directory for usage in pH…
acthiel212 Oct 31, 2025
d524f1c
Add PhMinimizeTest
minouemmad Oct 31, 2025
78ce05e
fixed hp36_1vii_solv.key
minouemmad Oct 31, 2025
3738f90
Added support for selection of chain IDs to RB estimator
acthiel212 Nov 13, 2025
6d61a25
Updated RBE so that the option to select discrete state residues coul…
acthiel212 Dec 3, 2025
c838538
Start of adding Boresch restraints to FFX
minouemmad Feb 11, 2026
82e07c0
Merge branch 'SchniedersLab:master' into master
minouemmad Feb 11, 2026
90deb7b
removed build error
minouemmad Feb 13, 2026
2c3bcdb
Merge branch 'master' of https://github.com/minouemmad/forcefieldx
minouemmad Feb 13, 2026
c08bff8
updated the alignment and made the transform temporary, so anchor sel…
minouemmad Feb 13, 2026
daf78e9
added support to resolve AMBER mask syntax for host anchors and used …
minouemmad Feb 13, 2026
6f4dbdb
:1@C4 means 1st C4 atom in the host (I think)
minouemmad Feb 13, 2026
2c6a11e
fixed atom naming to match C4, C40, C41, C42...
minouemmad Feb 13, 2026
d86e235
logging for guest anchors
minouemmad Feb 13, 2026
41ec29e
got rid of masking logic
minouemmad Feb 13, 2026
6c1315b
added connectivity checks
minouemmad Feb 13, 2026
da8de7e
fixed missing closing brace
minouemmad Feb 13, 2026
d1e8ead
use Atom.getBond(...)
minouemmad Feb 13, 2026
82db879
removed bonding requirements, added com calculation for non-hydrogen …
minouemmad Feb 16, 2026
d3de7f2
Merge remote-tracking branch 'upstream/master'
acthiel212 Mar 11, 2026
9110910
Merge branch 'master' of https://github.com/acthiel212/forcefieldx
acthiel212 Mar 11, 2026
fc0fd63
Merge branch 'master' of https://github.com/minouemmad/forcefieldx in…
acthiel212 Mar 11, 2026
408044d
Merge branch 'minouemmad-master' into pullrequest
acthiel212 Mar 11, 2026
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