LAMMPS Patch Release 30 October 2019
Patch Release 30 October 2019 Changes since patch release 19 September 2019: new third_order command, a companion command to dynamical_matrix, that calculates the third order force constant tensor from finite differences, (Charles Sievers,…
Molecular Dynamics Simulation with GROMACS on AMD EPYC 7002 Powered Servers
GROMACS + AMD EPYC: High Performance Molecular Dynamics GROMACS is a powerful open source molecular dynamics package primarily designed for simulations of proteins, lipids, nucleic acids, as well as non-biological…
GROMACS 2019.4 Patch Release Available Now
Newly released GROMACS 2019.4 Patch is available for download now. These release notes document the changes that have taken place in GROMACS since the previous 2019.3 version, to fix known…
GPU Accelerated Cryo-EM using RELION: From Workstation to Supercomputer
Cryo-EM & the Emergence of Massive Datasets With advancements in automation, compute power and visual technology, the scope and complexity of datasets used in cryo-EM have grown substantially. However, various…
LAMMPS Patch Release 19 July 2019
New LAMMPS Patch Release Update LAMMPS Changes since patch release 18 June 2019: optimized version of SNAP potential in KOKKOS package, Rahul Gayatri (NERSC), Stan Moore (SNL), Aidan Thompson (SNL),…