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SchniedersLab
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forcefieldx
Force Field X - Software for Molecular Biophysics
http://ffx.biochem.uiowa.edu/
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ffxc Biotype generation
#268
pradipchm
opened
4 days ago
5
Bump tornado from 6.4.1 to 6.4.2
#267
dependabot[bot]
closed
3 days ago
0
Reordered Biotype.groovy so that printing of CONECT records will stil…
#266
acthiel212
closed
6 days ago
0
Updated MutatePDB for multiple residue mutations.
#265
jmill1125
closed
2 weeks ago
0
Bump jupyterlab from 2.3.2 to 3.6.8
#264
dependabot[bot]
closed
2 months ago
1
Updated MutatePDB to handle nucleic acids.
#263
jmill1125
closed
3 months ago
0
Added groovy script FFtoXML with a test and fixed BondType XML node name.
#262
jmill1125
closed
3 months ago
0
Added OpenMMXmlFilter class to write force fields to an XML file.
#261
jmill1125
closed
3 months ago
0
Added OpenMMXmlFilter class to write force fields to an XML file.
#260
jmill1125
closed
3 months ago
0
Update OpennMMSystem to include vdwLambdaEnd
#259
acthiel212
closed
3 months ago
1
CpHMD Update
#258
acthiel212
closed
3 months ago
0
Faster Group NeighborList generation
#257
mattsperanza
closed
3 months ago
0
Updates to crystal handling and parallel parsing of BAR snapshots.
#256
anessler
closed
4 months ago
0
Updates to crystal handling and parallel BAR snapshot parsing.
#255
anessler
closed
4 months ago
0
M x N neighbor list
#254
mattsperanza
closed
4 months ago
0
AMOEBA+ Ewald Energies & Forces using combinations of source terms
#253
mattsperanza
closed
4 months ago
1
Amoeba Plus Energy functions & tests
#252
mattsperanza
closed
4 months ago
2
Bump setuptools from 65.5.1 to 70.0.0
#251
dependabot[bot]
closed
4 months ago
0
MBAR updates & SIMD optimization complete for Coulomb Global & QI AMOEBA interactions
#250
mattsperanza
closed
5 months ago
0
SIMD for Coulomb Global & QI. SIMD (polarization)energy&grad for PolarizableMultipoleSIMD.
#249
mattsperanza
closed
5 months ago
0
Bump tornado from 6.3.3 to 6.4.1
#248
dependabot[bot]
closed
5 months ago
0
Weighted Ensemble
#247
mattsperanza
closed
5 months ago
0
Bump jinja2 from 3.1.3 to 3.1.4
#246
dependabot[bot]
closed
6 months ago
0
MBAR Tests & Updates
#245
mattsperanza
closed
7 months ago
0
ffx gui crashes when opening xyz
#244
blakemertz
closed
7 months ago
4
examples not running in FFX -- multiple issues
#243
blakemertz
closed
7 months ago
2
modular installation options WRT openMM
#242
blakemertz
opened
7 months ago
0
The Generate Z functionality and all its updates to other classes/scripts
#241
rgogal
closed
8 months ago
0
MBAR Implementation
#240
mattsperanza
closed
8 months ago
0
Updated checks for NaN and various comments.
#239
anessler
closed
9 months ago
0
Bump jupyterlab from 2.2.10 to 3.6.7
#238
dependabot[bot]
closed
9 months ago
1
Bump jinja2 from 3.1.2 to 3.1.3
#237
dependabot[bot]
closed
9 months ago
1
Possibility of adding non-canonical amino acids
#236
amin-sagar
opened
1 year ago
2
Publication Version of Constant pH MD algorithm
#235
acthiel212
closed
1 year ago
0
RMSD-PAC calculation
#234
hazvzqhd
opened
1 year ago
2
HilbertCurveTransforms and TorsionSearch added for TorsionScan.
#233
mattsperanza
closed
1 year ago
0
Updated GKEnergyTest with commented notes regarding updated multipole…
#232
rcorrigan
closed
1 year ago
0
Update flags for MinimizeCrystals and atom based symmetry operator application.
#231
anessler
closed
1 year ago
0
Added GKEnergyTest method and associated xyz/key files to test GK imp…
#230
rcorrigan
closed
1 year ago
0
Updated properties file for CI tests to conform with tested values of input parameter flags
#229
rcorrigan
closed
1 year ago
0
Updated FFX defaults to correspond with the Corrigan et al 2023 Prote…
#228
rcorrigan
closed
1 year ago
0
Bump tornado from 6.3.2 to 6.3.3 in /binder
#227
dependabot[bot]
closed
1 year ago
0
Bump pygments from 2.7.4 to 2.15.0 in /binder
#226
dependabot[bot]
closed
1 year ago
0
Update defaults
#225
rcorrigan
closed
1 year ago
0
Updated defaults to match AMOEBA/GK protein implicit solvent simulati…
#224
rcorrigan
closed
1 year ago
0
Bump tornado from 6.2 to 6.3.2 in /binder
#223
dependabot[bot]
closed
1 year ago
0
Refactored side-chain building in LoopClosure.
#222
mallory-tollefson
closed
1 year ago
0
Added TorsionScan command, PDB replicates saving, and minor logging tweaks.
#221
anessler
closed
1 year ago
0
LoopClosure updates
#220
mallory-tollefson
closed
1 year ago
0
Bump jupyterlab from 2.2.0 to 2.2.10 in /binder
#219
dependabot[bot]
closed
1 year ago
0
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