GENESIS 2.1.3 released

This version has the following updates.

Bugfix of random number generator for CG simulation in atdyn.
Enable of Intel Compilers (ifx/icx) from 2024. (Fix of error from fseeko64/ftello64.)
Bugfix of CUDA code on recent GPU.

Get GENESIS 2.1.3 now from our download page!

GENESIS 2.1.2 released

This version has the following updates.

Some flags (!$omp simd, !$dir$) have been removed.
Auto-test scripts in regression_test directory have been fixed; now, relative path of the program binary can be typed.
Old versions of Gfortran (4.4.7-6.X.Y) are not supported.
Intel Fortran version 2021.7.1 is not supported.
sasa_analysis in sp_analysis has been fixed to be available for multiple compilers and architectures.
Some regression test sets of REMD and RPATH have been modified to be available for multiple compilers and architectures.

Get GENESIS 2.1.2 now from our download page!

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