MolSSI Workshop: Molecular Dynamics Software Interoperability
Organizers: Matthieu Chavent (IPBS, Toulouse, France), John Chodera (MSKCC, New York, USA), Karmen Čondić-Jurkić (MSKCC, New York, USA), Erik Lindahl (KTH, Stockholm, Sweden), Jean-Phillip Piquemal (Sorbonne Université, Paris, France) Location: Brooklyn, New York Dates: 3-5 November 2019 There are now multiple well-established packages to perform molecular dynamics (MD) simulations (AMBER, CHARMM, GROMACS, NAMD, OPENMM, TINKER, etc.), each with […]
MolSSI Workshop: Software for Advanced Potential Energy Surfaces
Organizers: Teresa Head-Gordon (U.C. Berkeley) and Susan B. Sinnott (Penn State U.) Location: Berkeley, California Dates: 1-2 August 2019 Advanced potential energy surfaces, defined as classical or reactive chemistry treatments beyond widely available classical fixed charge pairwise-additive force fields, are encountering software-related obstacles that inhibit their application to grand challenge chemistry problems: computational cost of […]