Added handling of the OPLS-AA forcefield Moved documentation to new MolSSI theme and diátaxis layout Cleaned up internal dependencies and workflows for GitHu
Added option to either overwrite the existing structure or create a new configuration when running a...
Read and write forcefields, assigns them to molecules, and create energy expressions
Added Geometry Analysis and Strain steps Fixed issue with some system packages have non standard ver...
Added handling of the OPLS-AA forcefield Moved documentation to new MolSSI theme and diátaxis layout...
Also added support for getting the final velocities and reusing them in subsequent steps
Added correct molecule numbers for valence forcefields. Correctly handle ReaxFF from OpenKim Updated...
Added trajectory panel to support diffusion, viscosity and simple thermal conductivity. Added suppor...
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
Added ability to get lists of systems or configurations filtered by name Improved handling of proper...
Corrected bugs, including if no dispersion term requested Added preliminary version of accelerated o...
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
Added the ability to write structures, and improved the options for handling of the system & configu...
What's Changed Support for MOZYME and optimizing periodic systems by @paulsaxe in https://github.co...
Functionally identical to previous release; however, there was an issue creating the documentation w...
The GUI version now automatically installs and updates the development environment for development e...
Added option to either overwrite the existing structure or create a new configuration when running a...
Read and write forcefields, assigns them to molecules, and create energy expressions
Added Geometry Analysis and Strain steps Fixed issue with some system packages have non standard ver...
Added handling of the OPLS-AA forcefield Moved documentation to new MolSSI theme and diátaxis layout...
Also added support for getting the final velocities and reusing them in subsequent steps
Added correct molecule numbers for valence forcefields. Correctly handle ReaxFF from OpenKim Updated...
Added trajectory panel to support diffusion, viscosity and simple thermal conductivity. Added suppor...
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
Added ability to get lists of systems or configurations filtered by name Improved handling of proper...
Corrected bugs, including if no dispersion term requested Added preliminary version of accelerated o...
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
Added the ability to write structures, and improved the options for handling of the system & configu...
What's Changed Support for MOZYME and optimizing periodic systems by @paulsaxe in https://github.co...
Functionally identical to previous release; however, there was an issue creating the documentation w...
The GUI version now automatically installs and updates the development environment for development e...
Added option to either overwrite the existing structure or create a new configuration when running a...
Read and write forcefields, assigns them to molecules, and create energy expressions
Added Geometry Analysis and Strain steps Fixed issue with some system packages have non standard ver...
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