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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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Interactions cannot be removed #271

Open fgrunewald opened 2 years ago

fgrunewald commented 2 years ago

Describe the bug At the moment polyply cannot remove interactions using the !interaction directive syntax. Usually this is not a big deal but it contributes to the divergence.

Expected behavior If links contain the '!interaction' directive the corresponding interaction if present is removed from the molecule interactions list.