Use gmx_MMPBSA

Overview

Perform fast MMPBSA/MMGBSA binding free energy analysis on Neurosnap GROMACS trajectories. Upload files from your prior MD jobs; the service auto-selects decorrelated frames from RMSD, builds the needed index files, and runs Poisson–Boltzmann or Generalized Born calculations for protein–ligand and protein–protein complexes. Outputs include per-frame energy CSVs and concise JSON summaries for each ligand chain or small-molecule pairing.

Neurosnap Overview

The gmx_MMPBSA online webserver allows anybody with a Neurosnap account to run and access gmx_MMPBSA, no downloads required. Information submitted through this webserver is kept confidential and never sold to third parties as detailed by our strong terms of service and privacy policy.