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Molecular Dynamics Simulations

Key Operations in GROMACS

This monograph reports recent advances of using fast computers for performing and analyzing molecular dynamics simulations. It enables the chemist to cope with common program packages and to include additional features in the relevant code. It contains as well codes for key operations in GROMACS molecular simulations.

Author Information

Guy Francis Mongelli, Case Western Reserve University Cleveland, USA.
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Audience: Researchers and graduate students in chemistry and chemical engineering.

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