QMDFF - A General Quantum Mechanically Derived Force Field for Molecules and Condensed Phase Simulations

Welcome to the website of the latest version of the general quantum mechanically derived force field by Stefan Grimme.
J. Chem. Theory Comput., 10, 4497-4514 (2014); DOI:10.1021/ct500573f

Link to the article at JCTC

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REVISION

3.0

  • Tue Jul 1 07:55:05 CEST 2014

3.1

  • Gaussian output files read in (not finished)
  • BDE calculation changed (bond is truely dissociated)
  • Hessian read changed to distinguish between TM and driver
  • FF core routines cleaned up for easier interfacing

Sun Oct 26 20:56:28 CET 2014

  • if Hessian not exists, the fit part is skipped and only coordinates and charges are written such that NCIs are easily benchmarked

Wed Nov 5 13:26:14 CET 2014

  • Gaussian input read correctly

Wed Nov 26 13:49:50 CET 2014

  • bthr linear threshold increased from 1 to 5 deg in the course of the rotaxane project because bends got very large FC for close to linear situations

Thu Nov 27 12:44:44 CET 2014

  • MD setup changed regarding equilibration and subsequent NVE run to check energy conservation

Thu Dec 18 08:40:47 CET 2014

  • 1,3-stretch terms are now included for linear ABC, see ff_set.f for details. Corresponding FC-MLJ-exponent relation adjusted to reproduce atomization energy of C4H2

Thu Jan 1 19:23:50 CET 2015

  • threshold for WBO cut-off (ff_neigh.f) read in by command -wbothr . Smaller values than the default of 0.5 may be required for weaker D-A bonds as in silatranes

3.2

Tue Jan 6 18:42:49 CET 2015

  • implementation of the qmsolv MD subroutine makes high-temp MD behavior much better regarding E conservation

Sun Apr 12 14:52:04 CEST 2015

  • read of FC in Gaussian case from formatted chk file with same first name as Gaussian output file name

Wed Apr 15 09:14:25 CEST 2015

  • missing atomic masses for lanthanoides added
Impressum Last modified 14.03.2017 W. Reckien