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marrink-lab / polyply_1.0

Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
Apache License 2.0
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Fix/top dih #282

Closed fgrunewald closed 1 year ago

fgrunewald commented 1 year ago

This fixes an important issue in the top-parser. Apparently GROMACS is able to expand a single dihedral directive given in the molecule into multiple ones based on dihedral types. In this PR we now read lists of type parameters instead of a single value and in the 'grompp' step they get replaced properly i.e. the new dihedrals are generated as well.

fgrunewald commented 1 year ago

@pckroon can you give this a brief look?