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Commits : Listings

Analyzed 12 months ago. based on code collected 12 months ago.
Jan 20, 2023 — Jan 20, 2024
Commit Message Contributor Files Modified Lines Added Lines Removed Code Location Date
Move the jopenmm directory to openmm
Michael J. Schnieders
More... about 1 year ago
Merge branch 'master' of github.com:SchniedersLab/forcefieldx
Michael J. Schnieders
More... about 1 year ago
Fix the OpenMMState constructor to use super class methods; fix the toVec3Array method to init the array to size 0
Michael J. Schnieders
More... about 1 year ago
Update maven-jdk21.yml
Michael J. Schnieders
More... about 1 year ago
Updates to the OpenMM website material.
Michael J. Schnieders
More... about 1 year ago
Refactor OpenMM Java classes into the OpenMM module
Michael J. Schnieders
More... about 1 year ago
Add further methods to the OpenMM classes
Michael J. Schnieders
More... about 1 year ago
Do not free the Vec3Array instances returned by an OpenMM State instance
Michael J. Schnieders
as Michael Schnieders
More... about 1 year ago
Furthr refactoring of the OpenMM code into classes
Michael J. Schnieders
More... about 1 year ago
Remove an unnecessary quote from the Bond energy string
Michael J. Schnieders
More... about 1 year ago
Add forces to the OpenMMSystem in a separate method once the constructor returns
Michael J. Schnieders
More... about 1 year ago
Replace calls to openMMEnergy.getSystem with openMMEnergy.getMolecularAssembly during creation of forces
Michael J. Schnieders
More... about 1 year ago
Refactored OpenMM forces out of the System class and into their own classes
Michael J. Schnieders
More... about 1 year ago
Fix the assignment order in the OpenMMContext constructor
Michael J. Schnieders
More... about 1 year ago
Refactoring of ForceFieldEnergyOpenMM into the ffx.potential.openmm package, which consists of five classes: OpenMMContext, OpenMMIntegrator, OpenMMState, OpenMMSystem and OpenMMEnergy; the latter class continues to extend ForceFieldEnergy
Michael J. Schnieders
More... about 1 year ago
Add support for setting the force constant and flat bottom distance to the WriteRestraints script
Michael J. Schnieders
More... about 1 year ago
Handle the case of no harmonic position resrtraints for OpenMM
Michael J. Schnieders
More... about 1 year ago
Update to Groovy 5.0.0-alpha-3
Michael J. Schnieders
More... about 1 year ago
Created the RestrainPosition energy term
Michael J. Schnieders
More... about 1 year ago
Refactor KeywordProcessor.java to PropertyProcessor.java
Michael J. Schnieders
More... about 1 year ago
Update FFXKeyword defintions to use triple quotes
Michael J. Schnieders
More... about 1 year ago
Updates to simplify MonteCarloOST.
Michael J. Schnieders
More... about 1 year ago
Updates to the OrthogonalSpaceTempering code including the use of JAXB to save out the Histogram and Lambda restart information as XML files.
Michael J. Schnieders
More... about 1 year ago
Updates to the OrthogonalSpaceTempering code including the use of JAXB to save out the Histogram and Lambda restart information as XML files.
Michael J. Schnieders
More... about 1 year ago
Updates to the OrthogonalSpaceTempering code including the use of JAXB to save out the Histogram and Lambda restart information as XML files.
Michael J. Schnieders
More... about 1 year ago
Update the PicoCLI options to all have default values explicitly set. This allows us to instantiate the Options classes configured with the same default values set up by the PicoCLI annotation mechanism.
Michael J. Schnieders
More... about 1 year ago
Updated the Histogram file format to optionally include the metadynamics flag.
Michael J. Schnieders
More... about 1 year ago
Add Crystal Polymorph Search in the NPT Ensemble via a Deposition/Sublimation Alchemical Path preprint to our Publications page
Michael J. Schnieders
More... about 1 year ago
Added a simple DownloadUtils class to help download PDB files
Michael J. Schnieders
More... about 1 year ago
Fix the total dU/dL partial derivative for 1D metadynamics; created a unit test to check the 1D metadynamics partial derivative
Michael J. Schnieders
More... about 1 year ago