Skip to content

gmx_MMPBSA v1.5.7 (09/10/2022)
Compare
Choose a tag to compare
@Valdes-Tresanco-MS Valdes-Tresanco-MS released this 10 Nov 15:53
· 210 commits to master since this release
v1.5.7
0c8e734

Additions

  • Progress bar implementation
  • verbose options for API and info logging for IE and C2 entropy calculations
  • Added logging info for MPI calculations

Fixes

  • QH entropy calculation
  • Decomposition bug (#269)
  • Alanine scanning in Terminal residues
  • Regression to output files subwindow in gmx_MMPBSA_ana
  • Bug when using the compact results version
  • Seaborn compatibility
  • print_res in &decomp namelist does not accept "all" (#292)
  • error when output files are open and any plot property is changed
  • error if at least one residue of both the receptor and the ligand is not included in the selection for decomposition

Changes

  • now use mpi4py when mpi_size > 1 otherwise use fake_MPI. Now "MPI" flag is not required
Assets 2
Loading