Release 1.9

TopoTools version 1.9 is scheduled to be released with VMD 1.9.4 (if that ever gets released, that is).

Version 1.9 adds support to typelabel maps in LAMMPS via topo readlammpsdata and topo writelammpsdata with the new keyword typelabels added for the latter (without the option, old style numeric types will be used).

This corresponds to the typelabel implementation in LAMMPS version 15 September 2022.

Release 1.8

TopoTools version 1.8 is scheduled to be released with VMD 1.9.4.
It contains mostly bugfixes. Also topo writelammpsdata will now refuse to write out data files when no box dimensions are set.

Release 1.7

TopoTools version 1.7 was released with VMD 1.9.3 and contains the following changes:

• better error handling in several places
• print out a reminder with DOIs for how to cite TopoTools and TopoGromacs when used for the first time
• auto-detection of atom styles for reading LAMMPS data files with style hints
• support for incompatible atoms styles dpd and hybrid is removed and support for sphere added
• bugfix for logic bug in detecting Nickel atoms from their mass
• add several missing sub-command references for sorting lists of angles, dihedrals and impropers

Release 1.6 with CHARMM export in topogromacs

This version contains a few bugfixes and adds support for creating fully functional gromacs topology files for CHARMM force field simulation with code contributed by Josh Vermaas. This specific feature requires VMD version 1.9.2 or newer. For all other features this should also work with older versions of VMD. The use of the 1.9.2 release version is highly recommended because of the many other improvements, though. For users of gromacs, please also install the update for the gromacs-related molfile plugins, as the ones bundled with 1.9.2 have several bugs.