less than 1 minute read

This version contains following bugfixes.

  • (spdyn/atdyn) Enable generalized replica exchange with solute tempering (gREST)
  • (spdyn) Improvement of nonbonded energy in GPU usage
  • (spdyn/atdyn) Enable options, pressure_virial/pressure_rmsd,including virial terms from position/rmsd restraints in pressure evaluations
  • (spdyn) Fix setup of AMBER FF when constraint is not set
  • (atdyn) Fix PC restraints for computational performance

Categories:

Updated:

You may also enjoy

GENESIS 2.1.5 released

less than 1 minute read

This version has the following updates. Fix inconsistencies in the conversion of uppercase and lowercase letters in psf files and par/toppar.

GENESIS 2.1.4 released

less than 1 minute read

This version has the following updates. Bugfix of reading psf file when reading an atomtype that begins with a non-alphabetic letter.

GENESIS 2.1.3 released

less than 1 minute read

This version has the following updates. Bugfix of random number generator for CG simulation in atdyn. Enable of Intel Compilers (ifx/icx) from 2024. (F...

GENESIS 2.1.2 released

less than 1 minute read

This version has the following updates. Some flags (!$omp simd, !$dir$) have been removed. Auto-test scripts in regression_test directory have been fix...