ChangeLog

2 January 2020

N2P2 including charge&dipole

2 Mai 2019

RemoveSimilarConfo as a runType

29 April 2019

HDNN supported

01 January 2018

Conformation search using the genectic algorithm

RunType=GAConfo

maxGeneration (default 100)

nChilds (default 1)

CrossType (default Plane) cut and splice : cut by plane

mutationType (default Local)

popSize (default -1) : if -1 => geometries of the population read from

the input file. if popSize > 2 : => random geometries

nTimesGeoms (default 1) : if > 1 and popSize>2 : =>

nTimesGeoms*popsize geometries generated, take heterogen popSize

molecules (based on the inertia values)

31 December 2017

remove geometries with similar Inertia:

removeSimilarInertia (default FALSE)

inertiaTol (default 0.04)

remove geometries with similar bonds:

removeSimilarBonds (default FALSE)

sTol (default 0.02)

distMaxTol (default 0.7 Ang)

remove fragmented molecules : removeFragmented (default FALSE)

remove geometries with small distance : removeSmallDistance (default FALSE)

21 December 2015

Interface to OpenBabel using obgradient and obopt (modified version of OpenBabel). One can compute frequencies (harmonic and anharmonic),

minimize the geometry and make MD (or MDConfo,...) simulation using mmff94, UFF and Ghemical force field.

New example files, including with mixed Quantum Mechanic/Semi-Empirical/Molecular Mechanics calculations

17 December 2015

GVPT2 implemented : use runType=VPT2

CChemI can now read geometry + harmonic modes from Gabedit, Gaussian, Gamess, Orca, Mopac (aux) files

CChemI reset connections using the geometry, if needed

11 December 2015

new RunType options :

RunType=Gradient => compute energy, gradient and dipole

RunType=ComputeFrequenciesFromFiles => compute harmonic frequencies from gabedit single point files to be used with
RunType=GenerateFilesForFreq : two steps differentiation

RunType=GenerateFilesForFreq => generate cchemi single point files to compute energies and dipoles, to be used with
RunType=ComputeFrequenciesFromFiles : two steps differentiation

RunType=ComputeFrequenciesOneStepFromFiles => compute harmonic frequencies from gabedit single point files to be used with
RunType=GenerateFilesOneStepForFreq : one step differentiation

RunType=GenerateFilesOneStepForFreq => generate cchemi single point files to compute energies and dipoles, to be used with
RunType=ComputeFrequenciesOneStepFromFiles : one step differentiation

RunType=ComputeFrequenciesFromGradFiles => compute harmonic frequencies from gabedit GRADIENT single point files to be used with
RunType=GenerateGradFilesForFreq : two steps differentiation

RunType=GenerateGradFilesForFreq => generate cchemi GRADIENT single point files to compute energies and dipoles, to be used with
RunType=ComputeFrequenciesFromGradFiles : two steps differentiation

RunType=ComputeFrequenciesOneStepFromGradFiles => compute harmonic frequencies from gabedit single point files to be used with
RunType=GenerateGradFilesOneStepForFreq : one step differentiation

RunType=GenerateGradFilesOneStepForFreq => generate cchemi single point files to compute energies and dipoles, to be used with
RunType=GenerateGradFilesOneStepForFreq : one step differentiation

RunType=ComputeQFF2MRFromFiles => compute harmonic frequencies and other derivative via 2MR differenciation, from gabedit single point files

Bugs fixed.

09 September 2015

Bugs fixed.

03 June 2015

More options for MM calculations :

Stretch and bend can now contain cubic, quartic, quentic and sextic terms

Stretch-Bending coupling added

Stretch can be Morse or harmonic+correction

More options for hydrogen-bond inteaction

Improper Dihedral implemented

Out of plane potential implemented

ACKH2 charges

EEM charges

Coulomb factor set to 1.0 for non-bonded and 0.57 to 3-bonded cases

See the MolecularMechanics.prm file for more informations, and .ici files in tests directory.

03 May 2014

Implementation of a generic external energy/gradient program. Test with a DFTB+ external script

Hydrogen Bond corrections can be read from a external file

12 December 2013

Update read mopac geometry (from MOPAC2012New)

10 May 2013

Implementation of Random Conformation search

15 May 2012

Implementation of H4 (Hydrogen bond correction of Rezco)

Implementation of D3 (Dispersion correction of Grimme)

An internal optimizer for the quantum chemistry interface

16 May 2012

Implementation of Quantum thermal bath with a semi-empirical potential

17 May 2012

Heating : scale velocities

Equilibrium : At the same Running condition

21 May 2012

Frequencies+IR intensities with MM or Semi-Empircial or Semi-Empirical/Empirical

25 May 2012

Implementation of Martyna&Tuckerman integrator but it is not work ! (problem with vj)