All Categories (1-3 of 3)

1. MDAnalysis

   09 May 2024

   MDAnalysis is an object-oriented python toolkit to analyze molecular dynamics trajectories generated by CHARMM, Gromacs, NAMD, LAMMPS, Amber or DL_POLY; it also reads other formats (e.g. PDB files and XYZ format trajectories; see the supported coordinate formats for...

2. Nanoconfinement Science Gateway

   09 May 2024

   The nanoconfinement science gateway empowers users to simulate ions confined between material surfaces that are nanometers apart, and extract the associated ionic structure. The gateway facilitates investigations for a wide array of ionic and environmental parameters...

3. NAMDrunner

   09 May 2024

   Runs molecular dynamics simulations using NAMD elastically on Indiana University's Jetstream. An active XSEDE allocation is required. Register and login using XSEDE credentials.