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!