Preparing proteins

To quickly prepare a protein structure in SAMSON (remove alternate locations, ligands, water and monatomic ions, and add hydrogens), click on Home > Prepare, select the steps you would like to include, and click Ok.

More

Integrating simulators with ASE

To quickly integrate simulators (e.g., XTB, ABINIT, BigDFT, LAMMPS, etc.) and use them in Python within SAMSON, you can use the Atomic Simulation Environment (ASE) package. This allows you to perform interactive and scripted calculations, simulate chemical reactions, etc. More…

More

Clipping structures

To activate clipping in SAMSON, hold Ctrl + Shift and click where you would like the clipping plane to be (or in the void to stop clipping). You can then use Ctrl + Shift + Wheel to move the clipping…

More