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NWChem is an ab
initio com****tional
chemistry software package which includes quantum chemical and
molecular dynamics functionality. It was
designed to...
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COLUMBUS CONQUEST CP2K
Dalton DIRAC DP code
FLEUR FreeON MADNESS MOPAC MPQC
NWChem Octopus OpenMolcas P****C PSI
PyQuante PySCF Quantum ESPRESSO (PWscf) RMG...
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library is
incorporated into many
quantum chemistry packages,
including NWChem, MOLPRO, UTChem, MOLCAS, and TURBOMOLE. The GA
library is also incorporated...
-
COLUMBUS CONQUEST CP2K
Dalton DIRAC DP code
FLEUR FreeON MADNESS MOPAC MPQC
NWChem Octopus OpenMolcas P****C PSI
PyQuante PySCF Quantum ESPRESSO (PWscf) RMG...
- surfaces...), set up and
analyze ab-initio (Quantum Espresso, VASP, Abinit,
NWChem...) or
classical (LAMMPS, Towhee)
simulations Nanoengineer-1 – developed...
- the
common programs of
quantum and
classical molecular modelling ORCA,
NWChem, Firefly, CP2K and
MDynaMix . The
molecular mechanics calculations cover...
- No No No No
MOLPRO Yes Yes Yes No Yes Yes Yes Yes Yes Yes No No No No No
NWChem Yes Yes Yes No Yes Yes Yes Yes Yes Yes Yes No No No No Orca Yes* Yes* Yes...
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Carlo simulation package to
predict thermophysical properties of
fluids NWChem –
Quantum chemical and
molecular dynamics software Avogadro – Plugin-extensible...
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October 2010, EMSL’s
premier com****tional
chemistry software package,
NWChem went open source,
allowing computer scientists worldwide to
contribute to...
- Unknown
NESSIE Free, BSD v2
Fortran Yes Yes Unknown Unknown Unknown
NWChem Free, ECL v2
Fortran 77, C Yes Yes Yes, CUDA Unknown Unknown
Octopus Free...
