Search results
Results from the WOW.Com Content Network
ORCA provides an easy-to-learn input structure and thus high accessibility of quantum chemical approaches and workflows. The ORCA program package is mainly developed by Frank Neese , the department of molecular theory and spectroscopy at the Max-Planck-Institut für Kohlenforschung (MPI KoFo), and the FACCTs GmbH which also manages commercial ...
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods.
Gabedit is a graphical user interface to GAMESS (US), Gaussian, MOLCAS, MOLPRO, MPQC, OpenMopac, PC GAMESS, ORCA and Q-Chem computational chemistry packages. Major features [ edit ]
Ascalaph Designer is a computer program for general purpose molecular modelling for molecular design and simulations. It provides a graphical environment for the common programs of quantum and classical molecular modelling ORCA, NWChem, Firefly, CP2K and MDynaMix [1]. [2]
Download as PDF; Printable version; In other projects ... Pages in category "Computational chemistry software" ... ORCA (quantum chemistry program) P. PARSEC ...
NAMD has an interface to quantum chemistry packages ORCA and MOPAC, as well as a scripted interface to many other quantum packages. [4] Together with Visual Molecular Dynamics (VMD) and QwikMD, [5] NAMD's interface provides access to hybrid QM/MM simulations in an integrated, comprehensive, customizable, and easy-to-use suite. [6]
Get the tools you need to help boost internet speed, send email safely and security from any device, find lost computer files and folders and monitor your credit.
High performance GPU-accelerated ab initio molecular dynamics and TD/DFT software package for very large molecular or even nanoscale systems. Runs on NVIDIA GPUs and 64-bit Linux, has heavily optimized CUDA code. Proprietary, trial licenses available PetaChem LLC: TINKER: I Yes Yes Yes Yes I I Yes Yes Software tools for molecular design-Tinker ...