modified on 5 October 2011 at 13:07 ••• 20,826 views

QMMM Preparation Prerequisites

From NWChem

Jump to: navigation, search

QM/MM Restart and Topology files: Prerequisites | QM region definition | Solvation | Permanent Constraints

The necessary prerequisites for the preparation of topology and restart files for QM/MM simulations are:

  • Properly formatted PDB file for the system.
  • Fragment Files (extension .frg)
  • Parameter Files (extension .par)

A number of fragment files as well as standard Amber type force parameter files are provided with the NWChem distribution. However, user should be prepared to generate additional fragment and parameter files for nonstandard cases