Quantum chemistry, molecular dynamics and molecular mechanics calculations

Unit: Faculty of Physics

Keywords: Quantum chemistry, molecular dynamics, molecular mechanics

Consulting on the use of computational methods and applications in a supercomputer, calculations, and research.

Quantum chemistry and molecular mechanics calculations using programs Gamess, NwChem, Dalton, Gausan09, Amber, Crystal, VASP, Q-CHEM, Orca, Quantum ESPRESSO
(consultation on working with applications on a supercomputer).

Contact persons:

Dr. Juozas Šulskus
+370 5 2366049


Dr. Mindaugas Mačernis,
+370 5 2366049


Dr. Stepas Toliautas,
+370 5 2234659