Do not use atomtypes to guess ligand in builder

Acellera / htmd

HTMD: Programming Environment for Molecular Discovery

https://software.acellera.com/docs/latest/htmd/index.html

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Do not use atomtypes to guess ligand in builder #994

Closed stefdoerr closed 2 years ago

stefdoerr commented 3 years ago

The builders should not assume that everything with atom type is a ligand because you sometimes start building from an existing prmtop of a system with atomtypes (i.e. CHARMM-GUI membranes).

stefdoerr commented 2 years ago

Closed by https://github.com/Acellera/htmd/commit/4cefe9fb671e458b0331fd4db628fe54dac5714a