Molecular Dynamics


GPU-Accelerated Molecular Dynamics in ICM-Pro

MolSoft ICM-Pro includes built-in support for OpenMM, a powerful GPU-accelerated molecular dynamics (MD) engine ( Eastman et al., 2017 ). With optimized GPU code, ICM-Pro enables fast MD simulations—achieving 3–12 ps/s (or 0.2–1.0 μs/day) on a cost-effective workstation GPU (e.g., a standard ‘gamer’ box). ICM-Pro features a direct binary interface to OpenMM, providing: This tight integration delivers a user-friendly and efficient workflow for running and analyzing molecular dynamics simulations within the ICM environment.

Automated MD System Preparation in ICM-Pro

MolSoft ICM-Pro streamlines molecular dynamics setup with a script and in the Graphical User Interface that encapsulates all essential system preparation steps for OpenMM simulations. The workflow includes: This automated setup ensures consistency and efficiency, allowing you to move quickly from structure to simulation-ready system—all within the ICM environment.

Trajectory Analysis and Visualization in ICM-Pro

MolSoft ICM-Pro provides built-in tools for analyzing and visualizing MD trajectories directly from the ICM conformational stack. A range of structural and energetic parameters can be computed and plotted over time, including:

Batch MD Simulation for VLS Hitlist Validation:

Additional features include: These capabilities make ICM-Pro a complete environment for both running and interpreting molecular dynamics simulations.