Author: OneAngstrom

In molecular dynamics simulations, especially when performing setups such as center-of-mass pulling, one common source of frustration can originate from the simulation box definition. Many users—especially those new to extended systems or periodic boundary conditions—face issues like artificial interactions due…

One of the common frustrations in molecular modeling is the difficulty of understanding the 3D structure of large biomolecules on a 2D screen. Structures can appear flat or confusing, and subtle spatial relationships might get lost, especially when visualizing complex…

If you’ve ever worked with protein structure files downloaded from the Protein Data Bank (PDB), you’ve probably experienced one or more of the following: Manually opening and cleaning each PDB file, one at a time Writing custom scripts to remove…

When setting up GROMACS simulations, many molecular modelers reach a point where they need to define custom index groups — for example, to monitor specific residues, apply restraints, or use them as pulling groups during simulations. While gmx make_ndx is…

One common challenge molecular modelers face when building polymers is controlling the exact sequence of monomers. Whether you’re designing a repeating synthetic chain or trying to mimic the behavior of a biopolymer, sequence matters. And yet, defining and managing specific…

One of the most common frustrations for molecular modelers running energy minimization or molecular dynamics simulations is losing control over job progress. Long computations can leave users wondering whether the job is still running, if it has completed successfully, or…

When working with complex molecular systems in SAMSON, one common pain point is sifting through countless nodes (atoms, residues, structural groups, etc.) in the Document view just to find what you need. Whether you’re inspecting a specific residue type, cleaning…