This repo contains supporting material for NAMD simulations:
- Some of the most common CHARMM ForceField files for use with NAMD
- Sample scripts for running MD simulations with NAMD (for equilibration and production) under different thermodynamic conditions
- Python scripts for analysis of NAMD output
For an overview about preparing NAMD simulations and instructions on how to install and run NAMD (in catalan) see:
https://saco.csic.es/index.php/s/iyZYfPgqJEgFR2T
For practical considerations about running MD simulations:
https://computecanada.github.io/molmodsim-md-theory-lesson-novice/