Skip to content

TUPÃ v1.0.0
Compare
Choose a tag to compare
@mdpoleto mdpoleto released this 09 Feb 19:16
· 96 commits to main since this release
v1.0.0
40890c5

TUPÃ first release (Feb 13 2022):

  • Calculation modes available: ATOM, BOND, COORDINATE
  • Support for triclinic simulation boxes only.
  • PBC support is limited to triclinic boxes. Future versions are expected to handle PBC corrections.
  • Removal of "self-contributions" are available to the COORDINATE mode only.
  • Users can dump a specific frame as a .pdb file. Futures versions are expected to allow the extraction of the environment set coordinates.
  • Residue contributions are calculated.

pyTUPÃ first release (Feb 13 2022):

  • Support for draw_bond, efield_bond and efield_point.
  • EField vectors can be scaled up/down
Assets 2
Loading