Quantum chemistry, molecular dynamics and molecular mechanics calculations (consultations, calculations, research with the legal programmes on a supercomputer)

Quantum chemistry, molecular dynamics and molecular mechanics calculations (consultations, calculations, research with the legal programmes on a supercomputer)

Unit: Faculty of Physics
Keywords: Supercomputer, high performance computing, HPC, quantum chemistry, molecular mechanics, Gamess, NwChem, Dalton, Gausian09, Amber12, Crystal, VASP

Quantum chemistry and molecular mechanics calculations, using Gamess, NwChem, Dalton, Gausian09, Amber12, Crystal, VASP software. Consultations on using the applied programmes on a supercomputer.

Application. Calculations and research using the before-mentioned software. 

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Contacts:

Dr. Juozas Šulskus, tel. +370 5 236 6049,

Dr. Mindaugas Mačernis, tel.+370 5 236 6049,

Dr. Stepas Toliautas, tel.+370 5 223 4659, 

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