Archives

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

GENESIS 1.7.0 released

This version has the following updates.

  • (ATDYN) AICG2+ CG model for protein
  • (ATDYN) Macro-mixing KB Go/DoME model
  • (ATDYN) 3SPN.2C CG model for DNA
  • (ATDYN) Structure-based CG model for RNA
  • (ATDYN) HPS/KH CG model for IDR and RNA
  • (ATDYN) PWMcos CG model for protein-DNA sequence-specific interaction
  • (ATDYN) Morphing calculation
  • (Analysis) CG topology/parameter/coordinate generation: GENESIS-CG-tool
  • (Analysis) Q-value analysis for CG models
  • (Analysis) Extracting averages of selected atoms