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These pair styles compute Lennard Jones (LJ) and Coulombic interactions with additional switching or shifting functions that ramp the energy and/or force smoothly to zero between an inner and outer ...

† Department of Molecular Biosciences and Center for Bioinformatics, The University of Kansas, 2030 Becker Drive, Lawrence, Kansas 66047, United States ‡ Beckman Institute and Center for Biophysics ...

CHARMM-GUI is a web-based graphical user interface (GUI) for CHARMM, a popular molecular dynamics (MD) simulation software package. CHARMM-GUI provides a variety of tools for building and preparing MD ...

It is notable that CHARMM supports three GPU accelerated engines for molecular simulations, including free energy calcuations utilizing the highly scalable multi-site ...