Avoided using centroid/stress/atom for heat flux in standard NVE, NVT, ... dynamics with Class 2 forcefield. Added option to not use centroid/stress/atom for any forcefield
Bugfix: The target temperature in ensemble nvt_lan keeps to be the initial one, not changing linearl...
What's Changed Added more small molecules from COMPASS: CO2 and CS2 by @paulsaxe in https://github....
If Molecule objects contain nonzero partial charges, these are used instead of generating new partia...
Internal changes to support thermal conductivity with its embedded flowchart. Added the heat flux su...
Added correct molecule numbers for valence forcefields. Correctly handle ReaxFF from OpenKim Updated...
Read and write forcefields, assigns them to molecules, and create energy expressions
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
Read and write forcefields, assigns them to molecules, and create energy expressions
Fixes essentially a type in the units expression for the angle terms of the battery forcefield. It c...
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
Read and write forcefields, assigns them to molecules, and create energy expressions
Fixed bug with atom type assignment due to changed order of atoms. In the process, switch to using R...
Added typing for the following functional groups, which were missed in the first implementation. cy...
The size of the x-axes of the trajectory graphs were wrong, often much too large, compressing the ac...
Calculates and writes the Hessian (force constant) matrix to disk. Works for both molecular and peri...
Bugfix: The target temperature in ensemble nvt_lan keeps to be the initial one, not changing linearl...
What's Changed Added more small molecules from COMPASS: CO2 and CS2 by @paulsaxe in https://github....
If Molecule objects contain nonzero partial charges, these are used instead of generating new partia...
Internal changes to support thermal conductivity with its embedded flowchart. Added the heat flux su...
Added correct molecule numbers for valence forcefields. Correctly handle ReaxFF from OpenKim Updated...
Read and write forcefields, assigns them to molecules, and create energy expressions
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
Read and write forcefields, assigns them to molecules, and create energy expressions
Fixes essentially a type in the units expression for the angle terms of the battery forcefield. It c...
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
Read and write forcefields, assigns them to molecules, and create energy expressions
Fixed bug with atom type assignment due to changed order of atoms. In the process, switch to using R...
Added typing for the following functional groups, which were missed in the first implementation. cy...
The size of the x-axes of the trajectory graphs were wrong, often much too large, compressing the ac...
Calculates and writes the Hessian (force constant) matrix to disk. Works for both molecular and peri...
Bugfix: The target temperature in ensemble nvt_lan keeps to be the initial one, not changing linearl...
What's Changed Added more small molecules from COMPASS: CO2 and CS2 by @paulsaxe in https://github....
If Molecule objects contain nonzero partial charges, these are used instead of generating new partia...
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