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 ...

Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to ...

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 ...

For those who do not have access to gollum or would like to set up their own conda environment for pycharmm, clone this repo and create the conda environment by cd pyCHARMM-Workshop/ conda create -n ...