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'Mdrun' program is the main computational chemistry engine within Gromacs.
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The five main areas (molecules, reactions, computational chemistry, spectra and solid-state (see above)) have now all been extensively deployed and tested.
Our approach for chemistry is Chemical Markup Language (CML) (whose evolution and philosophy is described elsewhere in this issue [4]) which has been developed to support five main areas of chemistry (molecules, reactions, solid-state, spectroscopy and computational chemistry).
It works in the main fields of chemistry for which CML has been developed (molecules, reactions/syntheses, crystallography/solid-state, spectroscopy and computational chemistry).
Computational Chemistry.
In Annual reports in computational chemistry 5, 49 76 (2009).
Part mathematical theory, part computational chemistry, with a bit of dabbling in the molecular biology and genetics lab.
This prize highlights the increasing role that theoretical and computational chemistry are playing in this area of science.
Schwerdtfeger, P. & Seth, M. in Encyclopaedia Of Computational Chemistry Vol. 4, 2480– 2499 (Wiley, New York, 1998).
The Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway.
Appendix J: Use of Computational Chemistry Software Packages.
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