Esteban Vohringer-Martinez
Esteban Vohringer-Martinez
Once the draft version of #43 for orca is ready we can collaborate on transferring the io code from molmod and tamkin.
> All formats in MolMod that make use of the `SliceReader` can only be ported over after #26 is fixed. It is a mechanism for reading (parts of) trajectories. I'm...
> Dear Esteban, I am trying to fix the dependency problem for codes taken from `tamkin`, which is mostly about stealing some codes from `molmod`, [#36 (comment)](https://github.com/theochem/iodata/issues/36#issuecomment-472716912). If we can...
@FarnazH : We decided to skip psf, gromacs and charmm and fpcues on pdb format instead which is accessible from all MD packages. But in principle we could add them...
@FarnazH No problem. @lmacaya will port the gromacs format as "gromacs.py".