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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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gen_params fails when resids don't start at 1 #305

Closed fgrunewald closed 1 year ago

fgrunewald commented 1 year ago

Describe the bug If a .json file is provided in which the resids start at for example 10 gen_params fails. The reason is that we do not set the resid of the first added residue. So the meta_molecule resids are different from the molecule resids.

Expected behavior Just work regardless of absolute resids