Software updates

Released fit-experiment 0.3.0
  • Ported from Python 2 to 3.
  • Installable with pip install.
  • Accepts input files from GROMACS-SWAXS, WAXSiS, SASDB, ATSAS, Pepsi-SAXS, FoXS.
  • Can be used from Python scripts and notebooks.
  • Offers plotting helpers for quick preview.
Nov 26, 2023
Release notes fit-experiment
Released GROMACS-SWAXS 2021.7-0.5
  • Ported Maximum entropy ensemble refinement method from GROMACS 2020
  • Updated GROMACS-SWAXS from GROMACS 2021.5 to GROMACS 2021.7
Mar 1, 2023
Release notes GROMACS-SWAXS
WAXSiS moved to a new domain

WAXSiS online-service have been moved to a new server and got a new domain.

Jun 29, 2022
WAXSiS
MemGen moved to a new domain

MemGen online-service have been moved to a new server and got a new domain.

Jun 26, 2022
MemGen
Released GROMACS Chain Coordinate 2021.5-0.2
  • Updated base GROMACS to 2021.5
Jun 23, 2022
GROMACS Chain Coordinate
Update of Spack packages

GROMACS Chain Coordinate 2021.5-0.2 and GROMACS-SWAXS 2021.5-0.4 are now available in Spack.

Jun 23, 2022