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GROmaρs: a GROMACS-based toolset to analyse density maps derived from molecular dynamics simulations

Abstract We introduce a computational toolset, named GROmaρs, to obtain and compare time-averaged density maps from molecular dynamics (MD) simulations. GROmaρs efficiently computes density maps, by fast multi-Gaussian spreading of atomic densities onto a 3-dimensional grid. It complements existing map-based tools by enabling spatial inspection of atomic average localization during […]

GROMACS 2018.4 is available

The official release of GROMACS 2018.4 is available! This release fixes several issues found since 2018.3. We encourage all users of the 2018 series to update to 2018.4. Please see the link to the release notes below for more details. You can find the code, documentation, release notes, and test […]