modified on 11 September 2014 at 14:03 ••• 1,438 views

Release66:QMMM Preparation Prerequisites

From NWChem

Jump to: navigation, search

Template:Release66:QMMM Restart and Topology Files Links


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