Non-unique Molecule Names in Gromacs Topology

bharurn / mimicpy

Python based tools for preparing MiMiC QM/MM simulations

GNU General Public License v3.0

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Non-unique Molecule Names in Gromacs Topology #8

Closed fschackert closed 4 years ago

fschackert commented 4 years ago

In a GROMACS .top file, section [molecules], the same key can appear several times.

fschackert commented 4 years ago

The .mpt file stores now a list instead of an OrderedDict. The atom information is stored in each list element since Python probably already does some internal memory optimisation. The reading of the the .mtp file has been adjusted as well. There still is a bug with the atom selection by resid. Will open a new issue.