Browsing by Subject "Molecular simulations"
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Article
CHARMM: The biomolecular simulation program
(2009)CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and widely used molecular simulation program. It has been developed over the last three decades with a primary focus on molecules of biological interest, ...
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Article
Molecular simulation of water in carbon nanotubes
(2008)The motion of water in carbon nanotubes (CNT) by numerical procedures is calculated through molecular dynamics (MD) simulation studies. The Lennard-Jones potential is a simple MD simulations technique, which combines ...