GENESIS 2.1.1 released

This version has the following updates.

  • Add energy_analysis for QM/MM calculation
  • Enable prediodic CV in pmf_analysis
  • (ATDYN/SPDYN) Update simd directive for Intel compiler version > 23.1
  • (ATDYN) Increase output frequency
  • (SPDYN) Update configure file for CUDA > 12.0
  • (ATDYN) Added QM interface with ORCA
  • (SPDYN) Bugfix: fix timing of transfer charge values to GPU card in gREST
  • (SPDYN) Bugfix: Ryckaert-Bellemans dihedral energy sum
  • (SPDYN) Bugfix: Virial term in amber bond correction was not written correctly and corrected.
  • (SPDYN) Bugfix: error in water number count is fixed in TIP4P case.
  • (ATDYN/SPDYN) BugFix: fix generation of random seed in replica simulations (REMD/RPATH)
  • (ATDYN/SPDYN)  BugFix: fix wrong file name in large number of replicas

Get GENESIS 2.1.1 now from our download page!

This entry was posted in . Bookmark the permalink.