modified on 21 June 2013 at 09:31 ••• 2,158 views

Release64:QMMM Preparation Prerequisites

From NWChem

Revision as of 09:31, 21 June 2013 by Bert (Talk | contribs)
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
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