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!

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!

GENESIS 2.1.0 released

This version has the following new feature.

  • Free-energy perturbation method (FEP) with modified Hamiltonian

Get GENESIS 2.1.0 now from our download page!

GENESIS 2.0.3 released

This version has the following updates:

  • (SPDYN) Fix solute list allocation in gREST (Bugfix)

GENESIS 2.0.1 released

This version has the following updates:

  • Fix regression tests for Fugaku
  • (SPDYN) Fix local restraints (Adding Error check, bugfix)
  • (SPDYN) Fix structure check

Hands-on Tutorial on Fugaku (May 11th, 2022)

(This is a page for recruiting participants for GENESIS hands-on tutorials conducted in Japanese.)

2022/5/11(水)にオンラインにて富岳を使ったGENESISハンズオンチュートリアルを開催いたします。アナウンスや申込み方法については一般社団法人 ライフインテリジェンスコンソーシアムのイベントページをご参照下さい。

定員に達したため受付は終了しました。ありがとうございました。

GENESIS 1.7.1 released

This version has the following updates:

  • (SPDYN) Introduce AMBER FF19SB
  • (ATDYN) Introduce AMBER GBSA model