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