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Commits : Listings

Analyzed about 1 year ago. based on code collected about 1 year ago.
Jan 20, 2023 — Jan 20, 2024
Commit Message Contributor Files Modified Lines Added Lines Removed Code Location Date
set up mapping for alternate conformers
Tim Fenn
as fenn
More... over 14 years ago
began editing scripts to take filenames and parameters from the command line
Michael J. Schnieders
as schnied
More... over 14 years ago
renamed the interface Optimizable to Potential, added methods to the interface to prepare for extended Lagrandian
Michael J. Schnieders
as schnied
More... over 14 years ago
command line parameters are now passed to FFX scripts in List<String> args, corrected the polarize keyword for oxygen atom type 338, 350 and 355
Michael J. Schnieders
More... over 14 years ago
commented out logging calls in SpatialDensitySchedule
Michael J. Schnieders
as schnied
More... over 14 years ago
Merge branch 'master' of ssh://git.kenai.com/ffx~source
Michael J. Schnieders
as schnied
More... over 14 years ago
improved the SpatialDensitySchedule
Michael J. Schnieders
as schnied
More... over 14 years ago
do not initialize bulk density loops if solventmodel is none
Tim Fenn
as fenn
More... over 14 years ago
do not initialize bulk density region if solventmodel is none
Tim Fenn
as fenn
More... over 14 years ago
Created the BulkSolventList class to find symmetry mate atoms with a cutoff distance of an asymmetric unit atom in parallel
Michael J. Schnieders
as schnied
More... over 14 years ago
Merge branch 'master' of ssh://git.kenai.com/ffx~source
Michael J. Schnieders
as schnied
More... over 14 years ago
tweak to BulkSolventDensityRegion
Michael J. Schnieders
as schnied
More... over 14 years ago
revert to using Babinets principle for bulk solvent; implement bulkspatialdensityregion
Tim Fenn
as fenn
More... over 14 years ago
SpatialDensityRegion sets nSymm for its SpatialDensityLoops
Michael J. Schnieders
More... over 14 years ago
fixed a bug in initializing the select flag for SpatialDensityRegion
Michael J. Schnieders
More... over 14 years ago
Merge branch 'master' of ssh://git.kenai.com/ffx~source
Michael J. Schnieders
More... over 14 years ago
new BulkSolventDensityRegion to parallelize putting density of symmetry mate atoms within a cutoff onto the grid
Michael J. Schnieders
More... over 14 years ago
set refinement type in refinementenergy; printing option in crystalreciprocalspace; scale xraystructure in refinementenergy
Tim Fenn
as fenn
More... over 14 years ago
configured MolecularDynamics to remove translational center of mass motion every 100 steps
Michael J. Schnieders
More... over 14 years ago
fixed a bug in MolecularDynamics - set the done flag upon completion of the requested number of steps
Michael J. Schnieders
More... over 14 years ago
Merge branch 'master' of ssh://git.kenai.com/ffx~source
Michael J. Schnieders
More... over 14 years ago
minor change to text output from SimulatedAnnealing
Michael J. Schnieders
More... over 14 years ago
do not refine hydrogen Bs; add get and set function for refinementmethod in xrayenergy
Tim Fenn
as fenn
More... over 14 years ago
fixed a bug in ReplicaExchange
Michael J. Schnieders
More... over 14 years ago
finished initial SimulatedAnnealing class and created an example script
Michael J. Schnieders
More... over 14 years ago
Merge branch 'master' of ssh://git.kenai.com/ffx~source
Michael J. Schnieders
More... over 14 years ago
modified the positions of automatic hydrogen creation for nucleic acid residues 5MC and 7MG, began creating SimulatedAnnealing
Michael J. Schnieders
More... over 14 years ago
XRayEnergy part of XRayStructure class; output max XRay gradient information
Tim Fenn
as fenn
More... over 14 years ago
renamed CM1 1MA
Michael J. Schnieders
More... over 14 years ago
Merge branch 'master' of ssh://git.kenai.com/ffx~source
Michael J. Schnieders
More... over 14 years ago