Molcontroller: a VMD Graphical User Interface for Manipulating Molecules

TL;DR

Molcontroller is a user-friendly GUI for VMD that simplifies molecular manipulations like translation and rotation, enhancing modeling efficiency for researchers in molecular simulations.

Contribution

This work introduces Molcontroller, a GUI for VMD that enables intuitive molecular manipulations without scripting, filling a gap in existing molecular visualization tools.

Findings

Improves ease of molecular manipulations in VMD

Reduces reliance on scripting for modeling tasks

Potentially increases modeling efficiency

Abstract

Visual Molecular Dynamics (VMD) is one of the most widely used molecular graphics software in the community of theoretical simulations. So far, however, it still lacks a graphical user interface (GUI) for molecular manipulations when doing some modeling tasks. For instance, translation or rotation of a selected molecule(s) or part(s) of a molecule, which are currently only can be achieved using tcl scripts. Here, we use tcl script develop a user-friendly GUI for VMD, named Molcontroller, which is featured by allowing users to quickly and conveniently perform various molecular manipulations. This GUI might be helpful for improving the modeling efficiency of VMD users.