The size of the x-axes of the trajectory graphs were wrong, often much too large, compressing the actual data near the beginning of the graph. Fixed an issue with systems with no non-bonds
Importing pymbar timeseries writes a warning to the terminal about its proper usage. SEAMM already h...
Avoided using centroid/stress/atom for heat flux in standard NVE, NVT, ... dynamics with Class 2 for...
Corrected bugs, including if no dispersion term requested Added preliminary version of accelerated o...
Also added support for getting the final velocities and reusing them in subsequent steps
Major issue in getting the bonds from the Lewis structure where the atoms and bond orders were mixed...
Internal changes to support thermal conductivity with its embedded flowchart. Added the heat flux su...
Added Geometry Analysis and Strain steps Fixed issue with some system packages have non standard ver...
This fixes two bugs in mopac-step: Giving a custom configuration name for the structure generated b...
There was a bug getting all properties for a configuration which produced incorrect values
What's Changed Corrected writing systems with no bonds to MMCIF files. by @paulsaxe in https://gith...
Added trajectory panel to support diffusion, viscosity and simple thermal conductivity. Added suppor...
Fixed bug in the bond indices in QCSchema Added ability to use RDKit for SMILES and InCh
The Lewis structure module could crash because it use the variable lneighbors before it was set. Thi...
Significant enhancements to support ReaxFF style trajectories Ability for multiple configurations t...
Correctly handle periodic systems in Lewis structure. Fixed and issue with the Lewis structure GUI n...
Importing pymbar timeseries writes a warning to the terminal about its proper usage. SEAMM already h...
Avoided using centroid/stress/atom for heat flux in standard NVE, NVT, ... dynamics with Class 2 for...
Corrected bugs, including if no dispersion term requested Added preliminary version of accelerated o...
Also added support for getting the final velocities and reusing them in subsequent steps
Major issue in getting the bonds from the Lewis structure where the atoms and bond orders were mixed...
Internal changes to support thermal conductivity with its embedded flowchart. Added the heat flux su...
Added Geometry Analysis and Strain steps Fixed issue with some system packages have non standard ver...
This fixes two bugs in mopac-step: Giving a custom configuration name for the structure generated b...
There was a bug getting all properties for a configuration which produced incorrect values
What's Changed Corrected writing systems with no bonds to MMCIF files. by @paulsaxe in https://gith...
Added trajectory panel to support diffusion, viscosity and simple thermal conductivity. Added suppor...
Fixed bug in the bond indices in QCSchema Added ability to use RDKit for SMILES and InCh
The Lewis structure module could crash because it use the variable lneighbors before it was set. Thi...
Significant enhancements to support ReaxFF style trajectories Ability for multiple configurations t...
Correctly handle periodic systems in Lewis structure. Fixed and issue with the Lewis structure GUI n...
Importing pymbar timeseries writes a warning to the terminal about its proper usage. SEAMM already h...
Avoided using centroid/stress/atom for heat flux in standard NVE, NVT, ... dynamics with Class 2 for...
Corrected bugs, including if no dispersion term requested Added preliminary version of accelerated o...
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