CChemI is an interface to ab initio computational chemistry programs (CCP) designed for add to CCP many functionalities non available in these packages.
CChemi is always under developpement, but many functionalities are already implemented and tested.
Available features :
Molecular Dynamics using ANY "empirical/ab initio/MM" potential. The potential and the gradients are calculated by a CCP to be choose by the user. Mircocanonical and canonical ensembles are implemented.
Several thermostats are available : Andersen, Berendsen, Bussi, Nosee-Hoover, Langevin and QTB (a quantum thermostat bath).
Conformational search with Molecular Dynamics.
Conformational search by REMD: Replica-Exchange Molecular Dynamics
Empirical correction like D3 of Grimme et al. or Hydrogen-bond correction like that of Rezac et al (JCTC 2012) can be added to energy calculated by the CCP. A geometry optimizer, including the correction is also implemented. The frequencies can be also calculated with these corrections.
Path-Integral Molecular dynamics with Staging or Normal-Mode transformations, with Langevin thermostat, are implemented but not yet fully tested.
Tools to calculate ACKH2 and EEM charges.
Machine learning potential (using a modified version of n2p2 software)
You can doanload cchemi program from : https://github.com/allouchear/cchemi
PLEASE register as a cchemi User. This will help to keep up the support for cchemi. There is no commitment involved whatsoever. Click here to register.
For any question concerning this program (and its library) please contact me at :
abdul-rahman.allouche@univ-lyon1.fr