Settles doesn't make edges

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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Settles doesn't make edges #287

Open fgrunewald opened 1 year ago

fgrunewald commented 1 year ago

Describe the bug When running polyply gen_coords on settles molecules they are not connected, because the processor doesn't make bonds for settles molecules.

Expected behavior Settles should make triangular bonds between the components.

Workaround define a #FLEXIBLE directive