Fragment molecular orbital method: application to molecular dynamics simulation, ‘ab initio FMO-MD’

This publication has 14 references indexed in Scilit:

• Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations
  Published by Elsevier ,2004
• Definition of molecular orbitals in fragment molecular orbital method
  Chemical Physics Letters, 2002
• Fragment molecular orbital method: use of approximate electrostatic potential
  Chemical Physics Letters, 2001
• Parallel molecular dynamics simulation of a protein
  Parallel Computing, 2001
• Fragment molecular orbital method: analytical energy gradients
  Chemical Physics Letters, 2001
• Fragment molecular orbital method: application to polypeptides
  Chemical Physics Letters, 2000
• Fragment molecular orbital method: an approximate computational method for large molecules
  Chemical Physics Letters, 1999
• Linear Scaling Density Functional Calculations with Gaussian Orbitals
  The Journal of Physical Chemistry A, 1999
• Operator-splitting integrators for constant-temperature molecular dynamics
  The Journal of Chemical Physics, 1997
• Constant Temperature Molecular Dynamics Methods
  Progress of Theoretical Physics Supplement, 1991