GENESIS 2.1.1 released

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      Dear GENESIS users,


      We have released GENESIS 2.1.1 on Oct. 2, 2023.

      We introduce 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

      You can get the version from our website.

      We also deposit GENESIS on Github, user can also get the code from GENESIS Github repository.


      Best regards,

      GENESIS development team

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